813	643	813	0:SP2_SP2_SP2	N[5a,6a]	C[6a]	N[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O){6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O){1|H<1>,1|N<2>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	123.1830	0.000	1	123.1830	0.000	1	123.1830	0.000	1	123.1830	0.000	1	123.1830	0.000	1	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](N[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]H)2	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	C[6a](N[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O){6|C<3>}	118.5100	0.000	1	118.5100	0.000	1	118.5100	0.000	1	118.5100	0.000	1	118.5100	0.000	1	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	121.2010	0.000	1	121.2010	0.000	1	121.2010	0.000	1	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	121.4530	0.976	2	121.4530	0.952	2	120.9800	0.562	27	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,1|S<2>,2|C<3>}	121.0307	0.707	3	120.9407	0.573	24	120.9800	0.562	27	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	119.6030	0.000	1	120.9407	0.573	24	120.9800	0.562	27	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	120.8074	0.800	13	120.9407	0.573	24	120.9800	0.562	27	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|O<1>,2|C<3>}	121.3407	0.474	7	120.9407	0.573	24	120.9800	0.562	27	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|O<1>,3|C<3>}	120.9790	0.000	1	120.9790	0.000	1	120.9800	0.562	27	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,1|O<1>,4|C<3>}	119.1200	0.000	1	119.1200	0.000	1	118.6440	0.812	3	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,4|C<3>}	118.4060	1.133	2	118.4060	1.283	2	118.6440	0.812	3	120.7611	1.039	31	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]O)2	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]O)2{1|H<1>,1|O<1>,2|C<3>,3|N<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	115.6085	2.502	2	115.6085	6.262	2	115.6085	6.262	2	115.6085	6.262	2	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH){1|O<1>,3|C<3>}	120.2060	0.000	1	120.2060	0.000	1	119.9997	2.041	79	119.9997	2.041	79	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<2>,1|O<1>,2|C<3>}	119.8688	1.173	52	119.9970	2.067	78	119.9997	2.041	79	119.9997	2.041	79	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<3>,1|O<1>,2|C<3>}	119.5985	1.633	17	119.9970	2.067	78	119.9997	2.041	79	119.9997	2.041	79	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<4>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<4>,1|O<1>,2|C<3>}	122.5243	1.091	3	119.9970	2.067	78	119.9997	2.041	79	119.9997	2.041	79	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|O<1>,3|C<3>}	121.9857	0.843	4	119.9970	2.067	78	119.9997	2.041	79	119.9997	2.041	79	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|O<1>,2|C<3>}	118.9515	1.023	2	119.9970	2.067	78	119.9997	2.041	79	119.9997	2.041	79	120.1320	2.263	112	120.1446	2.329	114
813	643	813	0:SP2_SP2_SP3	N[5a,6a]	C[6a]	N[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a,6a]O){1|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O){1|H<1>,1|N<2>,5|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	120.8850	0.000	1	120.8850	0.000	1	120.8850	0.000	1	119.8050	1.229	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,1|O<2>,2|C<3>}	119.9790	0.000	1	120.1619	0.286	8	120.1619	0.286	8	119.8050	1.229	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	120.1780	0.348	2	120.1619	0.286	8	120.1619	0.286	8	119.8050	1.229	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	120.1920	0.678	5	120.1619	0.286	8	120.1619	0.286	8	119.8050	1.229	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,4|C<3>}	117.8375	0.599	2	117.8375	0.359	2	117.8375	0.359	2	119.8050	1.229	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	118.2330	0.000	1	118.2330	0.000	1	118.2330	0.000	1	117.0615	2.745	2	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]O)2	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]O)2{1|H<1>,1|O<1>,2|C<3>,3|N<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	115.8900	0.000	1	115.8900	0.000	1	115.8900	0.000	1	117.0615	2.745	2	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<2>,1|O<1>,2|C<3>}	120.5690	0.345	3	120.2461	0.867	11	120.2461	0.867	11	120.2461	0.867	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<3>,1|O<1>,2|C<3>}	120.0266	1.115	7	120.2461	0.867	11	120.2461	0.867	11	120.2461	0.867	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP2_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<4>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<4>,1|O<1>,2|C<3>}	120.8140	0.000	1	120.2461	0.867	11	120.2461	0.867	11	120.2461	0.867	11	119.7785	1.777	24	119.9092	2.130	25
813	643	813	0:SP3_SP2_SP2	N[5a]	C[6a]	N[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)	C[6a](N[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]H)2	N[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6,6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C[6a](N[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6,6a]O){1|H<1>,6|C<3>}	119.1100	0.000	1	119.1100	0.000	1	119.1100	0.000	1	119.1100	0.000	1	119.1100	0.000	1	119.4348	2.585	17
813	643	813	0:SP3_SP2_SP2	N[5a]	C[6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[6a](N[5a]N[5a,6a]C[5a])(C[6a]C[6a]H)2	N[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a,6a]O)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	C[6a](N[5a]N[5a,6a]C[5a])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	N[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a,6a]O){1|H<1>,5|C<3>}	114.3010	0.000	1	114.3010	0.000	1	114.3010	0.000	1	114.3010	0.000	1	114.3010	0.000	1	119.4348	2.585	17
813	643	813	0:SP3_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,2|H<1>,4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	119.7987	0.922	15	119.4348	2.585	17
813	643	813	0:SP3_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<2>,1|O<1>,2|C<3>}	119.6986	0.652	10	119.7332	0.924	14	119.7332	0.924	14	119.7332	0.924	14	119.7987	0.922	15	119.4348	2.585	17
813	643	813	0:SP3_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<3>,1|O<1>,2|C<3>}	119.1600	1.209	3	119.7332	0.924	14	119.7332	0.924	14	119.7332	0.924	14	119.7987	0.922	15	119.4348	2.585	17
813	643	813	0:SP3_SP2_SP2	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|O<1>,3|C<3>}	121.7990	0.000	1	119.7332	0.924	14	119.7332	0.924	14	119.7332	0.924	14	119.7987	0.922	15	119.4348	2.585	17
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	118.7980	0.000	1	118.7980	0.000	1	118.7980	0.000	1	116.6824	5.043	8	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|O<1>,2|H<1>,4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	119.4490	0.000	2	119.4490	0.000	2	119.4490	0.000	2	116.6824	5.043	8	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]O)2	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]O)2{1|H<1>,1|O<1>,2|C<3>,3|N<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	115.1526	0.976	5	115.1526	0.953	5	115.1526	0.953	5	116.6824	5.043	8	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<2>,1|O<1>,2|C<3>}	119.4412	0.945	50	119.3897	0.918	76	119.3897	0.918	76	119.3832	0.909	77	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<3>,1|O<1>,2|C<3>}	119.0855	1.040	17	119.3897	0.918	76	119.3897	0.918	76	119.3832	0.909	77	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<4>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<4>,1|O<1>,2|C<3>}	119.5990	0.000	1	119.3897	0.918	76	119.3897	0.918	76	119.3832	0.909	77	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|C<3>,3|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|O<1>,2|C<3>}	120.0543	0.623	3	119.3897	0.918	76	119.3897	0.918	76	119.3832	0.909	77	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|O<1>,3|C<3>}	119.7980	1.615	2	119.3897	0.918	76	119.3897	0.918	76	119.3832	0.909	77	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|O<1>,2|C<3>}	119.2487	0.667	3	119.3897	0.918	76	119.3897	0.918	76	119.3832	0.909	77	119.1290	1.872	85	119.1290	1.872	85
813	643	813	0:SP3_SP2_SP3	N[5a]	C[6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(CH3)	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]C)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	118.8910	0.000	1	118.8910	0.000	1	118.8910	0.000	1	119.3832	0.909	77	119.1290	1.872	85	119.1290	1.872	85
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:3:	3:3:1:	3:3:4:	C[5,6a]-3:N[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[6a]-3:C[5]-4:	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,6a])(O)	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CH)	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,6a])(O){1|C<4>,1|H<1>,5|C<3>}	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CH){1|O<1>,4|C<3>}	122.2370	0.000	1	122.2370	0.000	1	122.6983	0.160	3	122.6983	0.160	3	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:3:	3:3:1:	3:3:4:	C[5,6a]-3:N[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[6a]-3:C[5]-4:	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,6a])(O)	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CO)	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,6a])(O){1|C<4>,1|H<1>,5|C<3>}	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CO){1|O<1>,4|C<3>}	122.9290	0.031	2	122.9290	0.001	2	122.6983	0.160	3	122.6983	0.160	3	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:3:	3:3:1:	3:4:3:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O)	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,5|C<3>}	122.8566	0.570	5	122.9130	0.279	6	122.9130	0.279	6	122.7151	0.375	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:3:	3:3:1:	3:4:3:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O)	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O){1|O<1>,2|C<4>,4|C<3>}	123.1950	0.000	1	122.9130	0.279	6	122.9130	0.279	6	122.7151	0.375	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:3:	3:3:1:	3:4:3:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,5|C<3>}	121.9375	0.155	2	121.9375	0.024	2	122.3193	0.449	3	122.7151	0.375	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:3:	3:3:1:	3:4:3:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|N<3>,1|O<1>,5|C<3>}	123.0830	0.000	1	123.0830	0.000	1	122.3193	0.449	3	122.7151	0.375	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:4:	3:3:1:	3:3:3:	N[5,6a]-3:C[6a]-3:C[5]-4:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[5,6a]-3:N[5,6a]-3:C[6a]-3:	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CH){1|O<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){2|H<1>,6|C<3>}	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|H<1>,5|C<3>}	125.3630	0.000	1	125.3630	0.000	1	124.4690	0.638	3	124.4690	0.638	3	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:3:4:	3:3:1:	3:3:3:	N[5,6a]-3:C[6a]-3:C[5]-4:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[5,6a]-3:N[5,6a]-3:C[6a]-3:	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]CO){1|O<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|H<1>,1|O<2>,6|C<3>}	N[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	124.0220	0.279	2	124.0220	0.078	2	124.4690	0.638	3	124.4690	0.638	3	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:4:3:	3:3:1:	3:3:3:	N[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){2|H<1>,6|C<3>}	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	124.0012	0.182	5	123.9632	0.035	6	123.9632	0.035	6	124.0492	0.184	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:4:3:	3:3:1:	3:3:3:	N[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O){1|O<1>,2|C<4>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){2|H<1>,6|C<3>}	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	123.7730	0.000	1	123.9632	0.035	6	123.9632	0.035	6	124.0492	0.184	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:4:3:	3:3:1:	3:3:3:	N[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){2|H<1>,6|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	124.6475	0.264	2	124.6475	0.070	2	124.2213	0.580	3	124.0492	0.184	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:4:3:	3:3:1:	3:3:3:	N[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|N<3>,1|O<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){2|H<1>,6|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N){1|H<1>,1|O<1>,4|C<3>}	123.3690	0.000	1	123.3690	0.000	1	124.2213	0.580	3	124.0492	0.184	9	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:4:3:	3:3:1:	3:4:3:	N[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|P<3>,2|H<1>,4|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,6|C<3>}	122.8700	1.498	2	122.7810	2.017	12	122.7810	2.017	12	122.7810	2.017	12	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:4:3:	3:3:1:	3:4:3:	N[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O){1|Pd<4>,1|H<1>,1|O<1>,6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|P<4>,2|H<1>,4|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O){1|Pd<4>,1|H<1>,1|O<1>,6|C<3>}	123.0545	0.211	2	122.7810	2.017	12	122.7810	2.017	12	122.7810	2.017	12	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5,6a]	3:4:3:	3:3:1:	3:4:3:	N[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O){1|Rh<4>,1|H<1>,1|O<1>,6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|P<4>,2|H<1>,4|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]P[5]H)(C[6a]C[6a,6a]O){1|Rh<4>,1|H<1>,1|O<1>,6|C<3>}	122.6904	1.676	8	122.7810	2.017	12	122.7810	2.017	12	122.7810	2.017	12	123.2154	1.273	36	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6,6]	C[6,6,6a]	N[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[5a,6]-3:N[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[6,6a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](C[6,6,6a]C[6,6a]2)(C[5a,6]C[5a]C[6])(N[5a,6]C[5a]C[6])	C[6,6,6a](N[5a,6,6]C[5a,6]N[5a,6])(C[6,6a]C[6a]C[6])2	N[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6]C[6a]C[6])(C[5a]C[5a]H)	N[5a,6,6](C[6,6,6a]C[6,6a]2)(C[5a,6]C[5a]C[6])(N[5a,6]C[5a]C[6]){1|C<4>,2|H<1>,5|C<3>}	C[6,6,6a](N[5a,6,6]C[5a,6]N[5a,6])(C[6,6a]C[6a]C[6])2{1|C<4>,2|H<1>,6|C<3>}	N[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6]C[6a]C[6])(C[5a]C[5a]H){1|H<1>,6|C<3>}	123.0170	0.000	1	123.0170	0.000	1	123.0170	0.000	1	123.0170	0.000	1	123.0170	0.000	1	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6]	C[6,6a]	N[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	C[6,6a](N[5a,6]N[5a,6]C[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N)	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[6,6a](N[5a,6]N[5a,6]C[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<1>,2|H<1>,2|N<3>,4|C<3>}	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N){1|N<3>,1|O<1>,4|C<3>}	119.7750	0.000	1	119.7750	0.000	1	119.7750	0.000	1	119.7750	0.000	1	119.7750	0.000	1	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)	C[6a,6a](N[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O){1|C<4>,1|H<1>,4|C<3>}	C[6a,6a](N[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,1|O<1>,3|C<3>,3|H<1>}	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|H<1>,1|O<1>,3|C<3>}	120.6410	0.000	1	120.6410	0.000	1	120.6410	0.000	1	120.6410	0.000	1	120.6143	0.363	6	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C){1|O<1>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O){1|C<4>,2|H<1>,4|C<3>}	120.5650	0.000	1	120.5650	0.000	1	121.1225	0.622	2	120.6090	0.453	5	120.6143	0.363	6	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O){1|C<4>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|O<1>,5|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C){1|O<1>,2|H<1>,4|C<3>}	121.6800	0.000	1	121.6800	0.000	1	121.1225	0.622	2	120.6090	0.453	5	120.6143	0.363	6	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)	C[6a,6a](N[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O){1|H<1>,6|C<3>}	C[6a,6a](N[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2){1|H<1>,1|O<1>,7|C<3>}	119.8110	0.000	1	119.8110	0.000	1	119.8110	0.000	1	120.6090	0.453	5	120.6143	0.363	6	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)	C[6a,6a](N[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O){1|C<4>,2|H<1>,4|C<3>}	C[6a,6a](N[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|H<1>,1|O<1>,5|C<3>}	120.4945	0.018	2	120.4945	0.000	2	120.4945	0.000	2	120.6090	0.453	5	120.6143	0.363	6	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a]	N[5a,6a]	3:3:2:	3:3:4:	3:3:3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:C-4:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(N[5a]C[5a])	C[6a](N[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|H<1>,1|O<1>,3|C<3>}	C[6a](N[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH){4|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O){1|C<4>,1|H<1>,4|C<3>}	122.5860	0.000	1	122.5860	0.000	1	122.5860	0.000	1	122.5860	0.000	1	120.2647	2.652	4	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2)	C[6a](N[5a,6a]C[5a,6a]N[5a,6a])(C[6a]C[6a,6a]C)(C[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2){1|H<1>,1|O<1>,7|C<3>}	C[6a](N[5a,6a]C[5a,6a]N[5a,6a])(C[6a]C[6a,6a]C)(C[6a]C[6a]2){2|H<1>,7|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O){1|H<1>,6|C<3>}	120.2050	0.000	1	120.2050	0.000	1	120.2050	0.000	1	119.4910	0.385	3	120.2647	2.652	4	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP2	N[5a,6a]	C[6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[6a](N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)	N[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|H<1>,1|O<1>,5|C<3>}	C[6a](N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O){1|C<4>,2|H<1>,4|C<3>}	119.1340	0.076	2	119.1340	0.006	2	119.1340	0.006	2	119.4910	0.385	3	120.2647	2.652	4	122.5685	2.585	48
813	643	813	6:SP2_SP2_SP3	N[5a,6a]	C[6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	N[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	C[6a](N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])	N[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){7|C<3>}	C[6a](N[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C)(C[6a]C[6a]2){1|O<1>,2|H<1>,6|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a]){1|O<1>,2|H<1>,6|C<3>}	117.0640	0.000	1	117.0640	0.000	1	117.0640	0.000	1	117.0640	0.000	1	117.0640	0.000	1	117.0640	0.000	1
813	643	813	6:SP3_SP2_SP2	N[5a,6a]	C[6a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	N[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])	C[6a,6a](N[5a,6a]C[5a,6a]N[5a,6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	N[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a]){1|O<1>,2|H<1>,6|C<3>}	C[6a,6a](N[5a,6a]C[5a,6a]N[5a,6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,6|C<3>}	N[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){7|C<3>}	114.5800	0.000	1	114.5800	0.000	1	114.5800	0.000	1	114.5800	0.000	1	114.5800	0.000	1	114.5800	0.000	1
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a,6a]	C[5]	3:3:3:	3:3:2:	3:3:1:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[6a,6a]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[6a]N[5])(C[5]C[5]H)	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(N[6a]C[6a])	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(H)	N[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[6a]N[5])(C[5]C[5]H){1|C<4>,1|H<1>,4|C<3>}	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(H){1|N<2>,3|C<3>}	127.3880	0.000	1	127.4565	0.009	2	127.4565	0.009	2	127.4565	0.009	2	128.5171	0.518	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a,6a]	C[5]	3:3:3:	3:3:2:	3:3:1:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[6a,6a]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[6a]N[5])(C[5]C[5]H)	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(N[6a]C[6a])	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(H)	N[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[6a]N[5])(C[5]C[5]H){1|C<4>,1|H<1>,4|C<3>}	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|N<3>,3|C<3>,4|H<1>}	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(H){1|C<4>,1|N<2>,2|C<3>}	127.5250	0.000	1	127.4565	0.009	2	127.4565	0.009	2	127.4565	0.009	2	128.5171	0.518	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]H)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]H)(H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]H){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]H)(H){1|N<2>,2|C<3>}	128.8010	0.000	2	128.8010	0.000	2	128.8010	0.000	2	128.8010	0.000	2	128.5171	0.518	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a,6a]	C[5]	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[6a,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-3:C-4:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]C)	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]C)(CH3)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]C){1|C<4>,1|H<1>,4|C<3>}	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]C)(CH3){3|C<3>}	128.7685	0.687	2	128.7685	0.471	2	128.7685	0.471	2	128.7685	0.471	2	128.5171	0.518	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a,6a]	C[5]	3:3:3:	3:3:3:	3:4:3:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[6a,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:C[5]-3:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]2)	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5,6]C[5]H)(C[5]S[5]H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]2){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6a,6a](N[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5,6]C[5]H)(C[5]S[5]H){1|S<2>,2|H<1>,5|C<3>}	129.0425	0.234	2	129.0425	0.055	2	129.0425	0.055	2	129.0425	0.055	2	128.5171	0.518	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5,6]	3:3:3:	3:3:1:	3:3:4:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5,6]-3:C[6]-4:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O)	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O){1|H<1>,2|C<4>,4|C<3>}	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	128.9770	0.030	2	129.2210	0.156	6	129.2210	0.156	6	129.2210	0.156	6	129.9702	2.042	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5,6]	3:3:3:	3:3:1:	3:3:4:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5,6]-3:C[6]-4:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O)	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O){1|H<1>,2|C<4>,4|C<3>}	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|H<1>,2|O<1>,3|C<3>,3|C<4>}	129.4887	0.415	3	129.2210	0.156	6	129.2210	0.156	6	129.2210	0.156	6	129.9702	2.042	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5,6]	3:3:3:	3:3:1:	3:3:4:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5,6]-3:C[6]-4:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O)	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O){1|H<1>,2|C<4>,4|C<3>}	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	128.9060	0.000	1	129.2210	0.156	6	129.2210	0.156	6	129.2210	0.156	6	129.9702	2.042	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5,6]	3:3:3:	3:3:4:	3:3:2:	C[5,6]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:C-4:	N[5,6a]-3:N[5,6]-3:N[6]-2:	N[5,6a](C[5,6]N[5,6]N[6])(C[5,6a]N[6a]N[5])(C[6a]C[6a]C)	C[6a](N[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CH3)	C[5,6](N[5,6a]C[5,6a]C[6a])(N[5,6]C[6]N[5])(N[6]C[6])	N[5,6a](C[5,6]N[5,6]N[6])(C[5,6a]N[6a]N[5])(C[6a]C[6a]C){1|C<3>,1|H<1>,2|C<4>}	C[6a](N[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CH3){1|C<4>,1|N<3>,3|N<2>}	C[5,6](N[5,6a]C[5,6a]C[6a])(N[5,6]C[6]N[5])(N[6]C[6]){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	132.2180	0.214	2	132.2180	0.046	2	132.2180	0.046	2	132.2180	0.046	2	129.9702	2.042	8	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:2:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:N[6a]-2:S-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]N[6a]S)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(N[6a]C[6a])(S)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(H)	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]N[6a]S)(C[5]C[5]H){1|C<3>,1|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(N[6a]C[6a])(S){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(H){1|S<1>,2|N<2>}	126.5860	0.000	1	126.5860	0.000	1	126.5860	0.000	1	126.5860	0.000	1	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:2:1:	3:4:3:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:N[6a]-2:O-1:	N[5,6a]-3:C[5]-4:C-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(C[5]C[5]C)	C[6a](N[5,6a]C[5,6a]C[5])(N[6a]C[6a])(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(C[5]C[5]C){1|C<3>,1|S<4>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<2>,2|N<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH){1|O<1>,1|S<4>,2|N<2>}	129.9700	0.000	1	129.9700	0.000	1	129.5630	0.331	2	129.5630	0.331	2	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:2:1:	3:4:3:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:N[6a]-2:O-1:	N[5,6a]-3:C[5]-4:C-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(C[5]C[5]C)	C[6a](N[5,6a]C[5,6a]C[5])(N[6a]C[6a])(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHI)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(C[5]C[5]C){1|C<3>,1|S<4>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<2>,2|N<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHI){1|O<1>,1|S<4>,2|N<2>}	129.1560	0.000	1	129.1560	0.000	1	129.5630	0.331	2	129.5630	0.331	2	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:2:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:S[5]-2:S-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]S)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(S[5]N[5])(S)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]S){1|C<3>,1|H<1>,1|O<2>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<1>,1|S<2>}	C[5](N[5,6a]C[5,6a]C[6a])(S[5]N[5])(S){1|H<1>,2|C<3>}	124.4160	0.000	2	124.4160	0.000	2	124.4160	0.000	2	124.4160	0.000	2	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:2:2:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:S[5]-2:N-2:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]N)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(S[5]N[5])(NC)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]N){1|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>,2|N<2>}	C[5](N[5,6a]C[5,6a]C[6a])(S[5]N[5])(NC){1|H<1>,2|C<3>}	123.5640	0.000	1	123.5640	0.000	1	123.5640	0.000	1	123.5640	0.000	1	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:2:3:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-2:N-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]N)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5])(NCH)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]N){2|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5])(NCH){1|H<1>,3|C<3>}	130.3780	0.000	1	130.3780	0.000	1	130.3780	0.000	1	130.3780	0.000	1	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	C[5,6]-3:N[5,6a]-3:H-1:	N[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](C[5,6]C[5a,6]N[5,6])(N[5,6a]C[5,6a]C[6a])(H)	N[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5a,6]N[5,6])(N[5,6a]C[5,6a]C[6a])(H){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	129.2945	0.196	2	129.2945	0.038	2	129.2945	0.038	2	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(H)	N[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	123.6830	0.000	1	123.6830	0.000	1	123.6830	0.000	1	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-3:O-1:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(O)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|H<1>,1|O<1>,5|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	127.3480	0.000	1	127.3480	0.000	1	127.3480	0.000	1	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:N[5]-3:O-1:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]N[5]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,2|O<1>}	126.8240	0.000	1	126.8240	0.000	1	126.8240	0.000	1	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]Br)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]Br)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|C<4>,1|H<1>,2|C<3>}	129.5110	0.000	1	129.5110	0.000	1	129.7054	2.371	10	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H){1|Cl<1>,1|C<3>,3|C<4>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|C<4>,1|H<1>,2|C<3>}	128.1400	0.197	2	128.1400	0.039	2	129.7054	2.371	10	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(H)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H){2|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(H){1|N<3>,2|H<1>,3|C<3>}	129.6350	0.266	2	129.6350	0.071	2	129.7054	2.371	10	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(H)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H){2|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(H){2|H<1>,4|C<3>}	130.0470	0.000	1	130.0470	0.000	1	129.7054	2.371	10	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(H)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H){1|C<3>,4|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(H){2|C<3>,2|H<1>}	130.7310	1.618	2	129.7910	3.960	3	129.7054	2.371	10	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(H)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]H){1|C<4>,2|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	127.9110	0.000	1	129.7910	3.960	3	129.7054	2.371	10	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]N[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5])(H)	N[5,6a](C[5,6a]N[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]H){1|H<1>,2|C<3>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5])(H){1|H<1>,1|N<2>,3|C<3>}	132.5730	0.000	1	132.5730	0.000	1	129.7054	2.371	10	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<3>,1|C<4>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H){2|C<3>,2|H<1>}	131.2804	2.051	5	131.2804	4.205	5	131.4135	3.470	6	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(H)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<3>,1|C<4>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(H){1|H<1>,2|C<3>}	132.0790	0.000	1	132.0790	0.000	1	131.4135	3.470	6	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-3:S-1:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]S)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(S)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]S){1|C<3>,1|C<4>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(S){2|C<3>,2|H<1>}	127.1723	0.131	3	127.1723	0.017	3	127.7807	1.492	4	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-3:S-1:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]S)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(S)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]S){1|C<3>,1|C<4>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|S<1>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(S){1|H<1>,2|C<3>}	129.6060	0.000	1	129.6060	0.000	1	127.7807	1.492	4	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-3:Se-1:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Se)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(Se)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Se){1|C<4>,2|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|Se<1>,1|H<1>,1|N<3>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(Se){1|H<1>,3|C<3>}	127.9390	0.000	1	127.9390	0.000	1	127.9390	0.000	1	129.2708	4.968	26	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	C[5,6]-3:N[5,6a]-3:N-2:	N[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]N)(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](C[5,6]C[6,6a]N[5,6])(N[5,6a]C[5,6a]C[6a])(NC)	N[5,6a](C[5,6a]N[5,6]C[6a])(C[5]C[5,6]N)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5](C[5,6]C[6,6a]N[5,6])(N[5,6a]C[5,6a]C[6a])(NC){1|C<4>,1|H<1>,4|C<3>}	129.8110	0.000	1	129.8110	0.000	1	129.8110	0.000	1	129.8110	0.000	1	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C[6]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6]C[6]2)	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6]C[6]2){2|H<1>,2|N<3>,2|O<1>,4|C<3>}	129.5420	0.000	1	129.5420	0.000	1	130.2253	0.688	3	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C[6]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(C[6]C[6]2)	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[5]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(C[6]C[6]2){2|C<3>,2|H<1>,2|N<3>,2|O<1>}	129.9860	0.000	1	129.9860	0.000	1	130.2253	0.688	3	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C[6]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[5]C[5]C[6])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6]C[6]2)	N[5,6a](C[5,6a]N[6a]N[5])(C[5]C[5]C[6])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6]C[6]2){1|N<2>,2|C<4>,2|H<1>,2|O<1>,3|C<3>}	131.1480	0.000	1	131.1480	0.000	1	130.2253	0.688	3	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]Br)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|O<1>,4|C<3>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]Br)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|O<1>,3|H<1>,6|C<3>}	129.9650	0.000	1	129.9650	0.000	1	129.9650	0.000	1	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[6]-3:N[5]-3:	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(N[5]C[5]C)	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(N[5]C[5]C){1|Co<4>,3|H<1>,4|C<3>}	129.3560	0.000	1	129.1665	0.072	2	129.1665	0.072	2	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[6]-3:N[5]-3:	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(N[5]C[5]C)	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(N[5]C[5]C){1|Zn<4>,3|H<1>,4|C<3>}	128.9770	0.000	1	129.1665	0.072	2	129.1665	0.072	2	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,4|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]H){4|C<3>,4|H<1>}	130.6750	0.000	1	130.6750	0.000	1	131.3095	0.805	2	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]Pd)	N[5,6a](C[5,6a]C[6a]N[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|Pd<4>,1|C<4>,2|H<1>,3|C<3>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]Pd){1|C<4>,3|H<1>,4|C<3>}	131.9440	0.000	1	131.9440	0.000	1	131.3095	0.805	2	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[6a]-3:N[5]-3:	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(N[5]C[5]C)	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(N[5]C[5]C){3|H<1>,4|C<3>}	129.4866	0.437	14	129.4866	0.191	14	129.4866	0.191	14	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C-3:	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]C)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]O[5]N)(CCO)	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]O[5]N)(CCO){1|H<1>,2|C<3>}	131.3670	0.000	1	131.3670	0.000	1	129.3615	8.044	2	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C-3:	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]C)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(COO)	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]C){2|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(COO){1|H<1>,2|C<3>}	127.3560	0.000	1	127.3560	0.000	1	129.3615	8.044	2	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:3:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-3:N-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(NHH)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(NHH){1|H<1>,1|O<1>,3|C<3>}	129.4410	0.000	1	129.4410	0.000	1	129.4410	0.000	1	129.7028	0.848	25	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C-4:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]C)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]HH)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]C){1|C<3>,4|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]HH){2|C<3>,2|H<1>}	129.6090	0.000	1	129.6090	0.000	1	129.8370	0.104	2	130.1210	0.145	4	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:C-4:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]C)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]Rh)(CH3)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]C){1|Rh<6>,1|C<3>,1|C<4>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]Rh)(CH3){1|C<4>,1|H<1>,2|C<3>}	130.0650	0.000	1	130.0650	0.000	1	129.8370	0.104	2	130.1210	0.145	4	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:3:4:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-3:C-4:	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|H<1>,2|C<4>,4|C<3>}	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,1|O<1>,3|C<3>}	130.4050	0.086	2	130.4050	0.007	2	130.4050	0.007	2	130.1210	0.145	4	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:1:	3:4:3:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:O-1:	N[5,6a]-3:C[5]-4:C-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]O)(C[5]C[5]C)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]O)(C[5]C[5]C){1|C<3>,1|C<4>,2|C<2>,2|H<1>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH){1|C<4>,1|O<1>,2|C<3>}	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1	129.2212	4.170	65	129.2257	3.666	81
813	643	818	0:SP2_SP2_SP2	N[5,6a]	C[6a]	C[5]	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:C-4:	N[5,6a]-3:C[5]-3:H-1:	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]H)	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5])(H)	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5])(H){1|C<4>,4|C<3>}	131.9860	0.000	1	131.9860	0.000	1	131.9860	0.000	1	131.9860	0.000	1	129.2212	4.170	65	129.2257	3.666	81
813	643	891	0:SP2_SP2_SP2	N[5,6a]	C[6a]	S[5]	3:3:2:	3:3:1:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H)	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5])	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|N<2>,2|H<1>}	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	127.3120	0.000	1	126.6597	0.572	3	126.6597	0.572	3	126.6597	0.572	3	126.1996	0.414	8	126.1996	0.414	8
813	643	891	0:SP2_SP2_SP2	N[5,6a]	C[6a]	S[5]	3:3:2:	3:3:1:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H)	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5])	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|N<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	125.8310	0.000	1	126.6597	0.572	3	126.6597	0.572	3	126.6597	0.572	3	126.1996	0.414	8	126.1996	0.414	8
813	643	891	0:SP2_SP2_SP2	N[5,6a]	C[6a]	S[5]	3:3:2:	3:3:1:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H)	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5])	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){2|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]){1|H<1>,3|C<3>}	126.8360	0.000	1	126.6597	0.572	3	126.6597	0.572	3	126.6597	0.572	3	126.1996	0.414	8	126.1996	0.414	8
813	643	891	0:SP2_SP2_SP2	N[5,6a]	C[6a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H)	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,2|C<3>}	126.1073	0.444	3	126.1073	0.197	3	126.1073	0.197	3	126.1073	0.197	3	126.1996	0.414	8	126.1996	0.414	8
813	643	891	0:SP2_SP2_SP2	N[5,6a]	C[6a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:C-4:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(S[5]C[5])	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(CH3)	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(S[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	C[6a](N[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,2|C<3>}	125.6480	0.297	2	125.6480	0.088	2	125.6480	0.088	2	125.6480	0.088	2	126.1996	0.414	8	126.1996	0.414	8
813	643	928	0:SP2_SP2_SPD6	N[5,6a]	C[6a]	Si[3x5]	3:6:3:	3:3:1:	3:3:3:3:2:2:	C[5,6a,6a]-3:Si[3x5]-6:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5,6a]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[3x5]N[5,6a]N[5,6]2O[5]2)(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a,6a]Si[3x5])(C[6a]C[6a]H)(H)	Si[3x5](N[5,6a]C[5,6a,6a]C[6a])2(N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[3x5]N[5,6a]N[5,6]2O[5]2)(C[6a]C[6a]H){10|C<3>,1|H<1>}	C[6a](N[5,6a]C[5,6a,6a]Si[3x5])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|O<2>,3|N<3>}	Si[3x5](N[5,6a]C[5,6a,6a]C[6a])2(N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2{10|C<3>,4|H<1>}	127.1125	0.173	2	127.1125	0.030	2	127.1125	0.030	2	127.1125	0.030	2	127.1125	0.030	2	127.4253	0.353	6
813	643	928	0:SP2_SP2_SPD6	N[5,6a]	C[6a]	Si[5]	3:6:3:	3:3:1:	3:3:1:1:1:1:	C[5,6a,6a]-3:Si[5]-6:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5,6]-3:Cl-1:Cl-1:Cl-1:Cl-1:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]Cl4)(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a,6a]Si[5])(C[6a]C[6a]H)(H)	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(Cl)4	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]Cl4)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[6a](N[5,6a]C[5,6a,6a]Si[5])(C[6a]C[6a]H)(H){4|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(Cl)4{2|H<1>,4|C<3>}	128.4770	0.000	1	128.4770	0.000	1	128.4770	0.000	1	128.4770	0.000	1	127.5817	0.480	4	127.4253	0.353	6
813	643	928	0:SP2_SP2_SPD6	N[5,6a]	C[6a]	Si[5]	3:6:3:	3:3:1:	3:3:2:1:1:1:	C[5,6a,6a]-3:Si[5]-6:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5,6]-3:C-2:F-1:F-1:F-1:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]CF3)(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a,6a]Si[5])(C[6a]C[6a]H)(H)	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(CC)(F)3	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]CF3)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[6a](N[5,6a]C[5,6a,6a]Si[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>,3|F<1>}	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(CC)(F)3{2|H<1>,4|C<3>}	127.1920	0.567	2	127.1920	0.322	2	127.1920	0.322	2	127.1920	0.322	2	127.5817	0.480	4	127.4253	0.353	6
813	643	928	0:SP2_SP2_SPD6	N[5,6a]	C[6a]	Si[5]	3:6:3:	3:3:1:	3:3:3:3:2:2:	C[5,6a,6a]-3:Si[5]-6:C[6a]-3:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:N[5,6]-3:N[5a]-3:N[5a]-3:N-2:N-2:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]N[5a]2NN)(C[6a]C[6a]H)	C[6a](N[5,6a]C[5,6a,6a]Si[5])(C[6a]C[6a]H)(H)	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(N[5a]N[5a]2)2(NN)2	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]N[5a]2NN)(C[6a]C[6a]H){1|H<1>,4|C<3>,4|N<2>}	C[6a](N[5,6a]C[5,6a,6a]Si[5])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>,3|N<3>}	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(N[5a]N[5a]2)2(NN)2{2|H<1>,2|N<2>,6|C<3>}	127.4660	0.000	1	127.4660	0.000	1	127.4660	0.000	1	127.4660	0.000	1	127.5817	0.480	4	127.4253	0.353	6
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a,6a]	N[5]	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[5,6a]-3:N[5]-2:	C[6a,6a]-3:N[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-3:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5])	C[6a,6a](C[6a,6a]C[6a]N[6a])(N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5]){1|Cd<6>,1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H){1|Cd<6>,1|N<2>,2|C<3>}	127.2190	0.000	1	126.9490	0.146	2	126.9490	0.146	2	126.9490	0.146	2	126.9490	0.146	2	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a,6a]	N[5]	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[5,6a]-3:N[5]-2:	C[6a,6a]-3:N[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-3:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5])	C[6a,6a](C[6a,6a]C[6a]N[6a])(N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5]){1|Mn<6>,1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H){1|Mn<6>,1|N<2>,2|C<3>}	126.6790	0.000	1	126.9490	0.146	2	126.9490	0.146	2	126.9490	0.146	2	126.9490	0.146	2	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5]	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[6a]-3:H-1:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]H)(N[5]C[5])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]){1|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<3>,1|N<2>,2|H<1>}	127.0700	0.072	2	127.0700	0.005	2	127.0700	0.005	2	125.6041	0.661	10	126.0426	0.828	16	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5]	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[6a]-3:O-1:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Cu<5>,1|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Cu<5>,1|C<3>,1|N<2>,1|O<1>}	125.3050	0.266	2	125.2376	0.081	8	125.2376	0.081	8	125.6041	0.661	10	126.0426	0.828	16	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5]	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[6a]-3:O-1:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Ni<6>,1|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Ni<6>,1|C<3>,1|N<2>,1|O<1>}	125.4617	0.058	3	125.2376	0.081	8	125.2376	0.081	8	125.6041	0.661	10	126.0426	0.828	16	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5]	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[6a]-3:O-1:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Pd<4>,1|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Pd<4>,1|C<3>,1|N<2>,1|O<1>}	125.2400	0.000	1	125.2376	0.081	8	125.2376	0.081	8	125.6041	0.661	10	126.0426	0.828	16	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5]	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[6a]-3:O-1:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Pt<4>,1|C<3>,2|H<1>}	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Pt<4>,1|C<3>,1|N<2>,1|O<1>}	124.8330	0.075	2	125.2376	0.081	8	125.2376	0.081	8	125.6041	0.661	10	126.0426	0.828	16	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[6a]-3:C-4:	N[5,6a]-3:C[5,6]-3:	N[5,6a](C[5,6a]N[5,6]N[6a])(C[6a]C[6a]C)(N[5]C[5,6])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CH3)	N[5](N[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	N[5,6a](C[5,6a]N[5,6]N[6a])(C[6a]C[6a]C)(N[5]C[5,6]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	125.7230	0.000	1	125.7230	0.000	1	125.7230	0.000	1	126.7733	0.270	6	126.0426	0.828	16	126.1433	0.825	18
813	643	960	0:SP2_SP2_SP2	N[5,6a]	C[6a]	N[5]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[6a]-3:C-4:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]C)(N[5]C[5])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CH3)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]C)(N[5]C[5]){1|C<3>,3|H<1>}	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	126.9834	0.080	5	126.9834	0.006	5	126.9834	0.006	5	126.7733	0.270	6	126.0426	0.828	16	126.1433	0.825	18
813	643	976	0:SP2_SP2_SP3	N[5,6a]	C[6a]	O[5]	3:3:2:	3:3:1:	3:4:	C[5,6a]-3:C[6a]-3:O[5]-2:	C[6a,6a]-3:N[5,6a]-3:O-1:	N[5,6a]-3:C[5]-4:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(O[5]C[5])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]O[5])(O)	O[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(O[5]C[5]){3|C<3>,4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]O[5])(O){1|H<1>,2|C<4>,3|C<3>}	O[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){1|O<1>,2|C<3>,2|H<1>}	117.9150	0.000	1	117.9150	0.000	1	117.9150	0.000	1	117.9150	0.000	1	117.9150	0.000	1	117.9150	0.000	1
813	643	997	0:SP2_SP2_SP3	N[5,6a]	C[6a]	Se[5]	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:Se[5]-2:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[5,6a]-3:N[5,6a]-3:	N[5,6a](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a,6a]O)(Se[5]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]Se[5])(O)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])	N[5,6a](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a,6a]O)(Se[5]C[5,6a]){4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]Se[5])(O){1|H<1>,1|N<2>,4|C<3>}	Se[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	119.4440	0.702	3	119.4440	0.492	3	119.4440	0.492	3	119.4440	0.492	3	119.4440	0.492	3	119.4440	0.492	3
813	651	727	5:SP2_SP2_SP2	N[5a]	Si[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	Si[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:As-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](Si[5a]N[5a]As)(C[5a]C[5a]H)(C[6a]C[6a]2)	Si[5a](N[5a]C[5a]C[6a])2(AsZn)	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](Si[5a]N[5a]As)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	Si[5a](N[5a]C[5a]C[6a])2(AsZn){2|H<1>,4|C<3>}	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|As<2>,3|C<3>}	110.8365	0.510	2	110.8365	0.260	2	110.8365	0.260	2	110.3520	0.834	3	110.3520	0.834	3	110.3520	0.834	3
813	651	727	5:SP2_SP2_SP2	N[5a]	Si[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	Si[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:N-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](Si[5a]N[5a]N)(C[5a]C[5a]H)(C[6a]C[6a]2)	Si[5a](N[5a]C[5a]C[6a])2(NC[6a])	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](Si[5a]N[5a]N)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	Si[5a](N[5a]C[5a]C[6a])2(NC[6a]){2|H<1>,4|C<3>}	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|N<2>,3|C<3>}	109.3830	0.000	1	109.3830	0.000	1	109.3830	0.000	1	110.3520	0.834	3	110.3520	0.834	3	110.3520	0.834	3
813	651	727	5:SP3_SP2_SP2	N[5a]	Si[5a]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:Si[5a]-3:C-4:	N[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Si)(CCHH)	Si[5a](N[5a]C[5a,6a]C)2(SiC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]Si[5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Si)(CCHH){1|C<4>,1|H<1>,2|C<3>}	Si[5a](N[5a]C[5a,6a]C)2(SiC3){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]Si[5a]C)(C[6a]C[6a]H){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	108.0810	0.103	2	108.0810	0.011	2	108.0810	0.011	2	108.0810	0.011	2	108.0810	0.011	2	108.0810	0.011	2
813	658	727	0:SP2_SP2_SP3	N[5a,6]	Si[6]	C[5a]	3:4:3:	3:3:4:4:	3:3:4:	C[5a,6]-3:Si[6]-4:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:C-4:C-4:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(Si[6]N[5a,6]CC)(C[5a]C[5a]C)	Si[6](N[5a,6]C[5a,6]C[5a])2(CH3)2	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(Si[6]N[5a,6]CC)(C[5a]C[5a]C){2|C<4>,3|C<3>}	Si[6](N[5a,6]C[5a,6]C[5a])2(CH3)2{2|C<4>,5|C<3>}	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,3|C<4>}	128.8040	0.328	2	128.8040	0.108	2	128.8040	0.108	2	128.8040	0.108	2	129.0482	0.118	4	129.0482	0.118	4
813	658	727	0:SP2_SP2_SP3	N[5a,6]	Si[6]	C[5a]	4:3:3:	3:3:3:3:	3:3:4:	Si[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](Si[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	Si[6](N[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)2	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3)	N[5a,6](Si[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<4>,7|C<3>}	Si[6](N[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)2{2|C<4>,4|H<1>,9|C<3>}	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	129.2925	0.091	2	129.2925	0.008	2	129.2925	0.008	2	129.2925	0.008	2	129.0482	0.118	4	129.0482	0.118	4
813	658	727	6:SP2_SP2_SP3	N[5a,6]	Si[6]	C[5a,6]	3:4:3:	3:3:4:4:	3:3:3:	C[5a,6]-3:Si[6]-4:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:C-4:C-4:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(Si[6]N[5a,6]CC)(C[5a]C[5a]C)	Si[6](N[5a,6]C[5a,6]C[5a])2(CH3)2	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	N[5a,6](C[5a,6]C[5a]C[6])(Si[6]N[5a,6]CC)(C[5a]C[5a]C){2|C<4>,3|C<3>}	Si[6](N[5a,6]C[5a,6]C[5a])2(CH3)2{2|C<4>,5|C<3>}	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,4|C<4>}	123.7720	0.107	2	123.7720	0.012	2	123.7720	0.012	2	123.7720	0.012	2	123.2815	0.328	4	123.2815	0.328	4
813	658	727	6:SP2_SP2_SP3	N[5a,6]	Si[6]	C[5a,6]	4:3:3:	3:3:3:3:	3:3:3:	Si[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](Si[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	Si[6](N[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)2	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	N[5a,6](Si[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<4>,7|C<3>}	Si[6](N[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)2{2|C<4>,4|H<1>,9|C<3>}	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|N<3>,2|C<4>,3|C<3>}	122.7910	0.095	2	122.7910	0.009	2	122.7910	0.009	2	122.7910	0.009	2	123.2815	0.328	4	123.2815	0.328	4
813	679	679	5:SP2_SP3_SP3	N[5a]	B[5a]	B[5a]	4:4:2:	3:3:3:3:	3:3:3:3:	B[5a]-4:B[5a]-4:N-2:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5a](B[5a]N[5,5a]C[6a]2)2(NN)	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	N[5a](B[5a]N[5,5a]C[6a]2)2(NN){1|N<2>,9|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){1|N<2>,4|F<1>,8|C<3>}	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){4|F<1>,8|C<3>}	113.0620	0.000	1	113.0620	0.000	1	113.0620	0.000	1	113.0620	0.000	1	116.2220	19.971	2	116.2220	19.971	2
813	679	679	5:SP2_SP3_SP3	N[5a]	B[5a]	B[5a]	4:4:2:	3:3:4:4:	3:3:4:4:	B[5a]-4:B[5a]-4:N-2:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5a](B[5a]N[5,5a]C[6]2)2(NN)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	N[5a](B[5a]N[5,5a]C[6]2)2(NN){1|C<3>,1|N<2>,4|H<1>,8|C<4>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{1|C<3>,1|N<2>,6|C<4>,9|H<1>}	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{2|C<3>,6|C<4>,8|H<1>}	119.3820	0.000	1	119.3820	0.000	1	119.3820	0.000	1	119.3820	0.000	1	116.2220	19.971	2	116.2220	19.971	2
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,6a]	3:3:4:	3:3:1:1:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a,5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6,6a])(F)2	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,5a]C[5a,5a]B[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF){5|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6,6a])(F)2{1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,5a]C[5a,5a]B[5a]){1|H<1>,1|N<3>,2|F<1>,5|C<3>}	143.1860	0.000	1	143.1860	0.000	1	143.1860	0.000	1	143.1860	0.000	1	139.2254	2.773	8	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,6a]	3:3:4:	3:3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2){2|H<1>,8|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|H<1>,4|C<3>}	138.5223	0.528	3	138.5223	0.279	3	138.5223	0.279	3	138.5223	0.279	3	139.2254	2.773	8	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,6a]	3:3:4:	3:3:4:4:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:B[5a]-4:	N[5a,5a]-3:C[5a,5a]-3:C-4:C-4:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]N[5a,5a]N[5a])(CCHH)2	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]N[5a,5a]N[5a])(CCHH)2{1|C<4>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	138.7140	0.000	1	138.7140	0.000	1	138.7140	0.000	1	138.3770	0.227	2	139.2254	2.773	8	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,6a]	3:3:4:	3:3:4:4:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:C[5]-4:C-4:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[5]C)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3)	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[5]C){1|Fe<10>,2|C<4>,2|H<1>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3){2|C<4>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	138.0400	0.000	1	138.0400	0.000	1	138.0400	0.000	1	138.3770	0.227	2	139.2254	2.773	8	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,6a]	3:4:3:	3:3:3:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[5a,5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2){3|H<1>,7|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|H<1>,4|C<3>}	139.1480	0.091	2	139.1480	0.008	2	139.1480	0.008	2	139.1480	0.008	2	139.2254	2.773	8	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:1:1:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:N-2:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]N)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN)	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]N){1|C<3>,2|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2{1|N<2>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	143.2450	0.000	1	143.2450	0.000	1	143.2450	0.000	1	143.2450	0.000	1	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:1:1:	3:3:3:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]2){1|S<2>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2{1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<3>,1|S<2>,2|F<1>,4|C<3>}	141.4830	0.000	1	141.4830	0.000	1	141.4830	0.000	1	141.4830	0.000	1	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:1:1:	3:3:4:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6,6a])(F)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6,6a])(F)2{1|C<4>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	137.8080	0.000	1	137.8080	0.000	1	137.8080	0.000	1	141.5462	6.420	4	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:1:1:	3:3:4:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH)	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C){1|C<3>,2|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2{1|C<4>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	142.1900	0.000	1	142.1900	0.000	1	142.7923	0.313	3	141.5462	6.420	4	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:1:1:	3:3:4:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2{1|C<4>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>,2|F<1>}	143.0935	0.286	2	143.0935	0.082	2	142.7923	0.313	3	141.5462	6.420	4	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:3:3:	3:3:1:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5]-3:N[5]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2{2|S<1>,3|C<3>,3|H<1>,3|N<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>,2|N<3>}	136.5000	0.000	1	136.9320	0.373	2	136.9320	0.373	2	137.2580	0.505	3	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:3:3:	3:3:1:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5]-3:N[5]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2{2|S<2>,3|C<3>,3|H<1>,3|N<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>,2|N<3>}	137.3640	0.000	1	136.9320	0.373	2	136.9320	0.373	2	137.2580	0.505	3	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	3:4:3:	3:3:3:3:	3:3:1:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,5a]-3:H-1:	N[5a,5a](C[5a,5a]C[5a,6a]C[5a])(B[5a]C[6a]2N[5a])(C[5a]C[5a,6a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]C[5a,5a]B[5a])(H)	N[5a,5a](C[5a,5a]C[5a,6a]C[5a])(B[5a]C[6a]2N[5a])(C[5a]C[5a,6a]H){1|H<1>,7|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]C[5a,5a]B[5a])(H){1|N<3>,6|C<3>}	137.9100	0.000	1	137.9100	0.000	1	137.9100	0.000	1	137.2580	0.505	3	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H)	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]H){3|H<1>,5|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	139.8644	0.278	7	139.8644	0.077	7	139.8644	0.077	7	139.8644	0.077	7	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:4:	B[5a]-4:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2{1|B<4>,1|C<4>,5|H<1>,7|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	140.0130	0.290	2	140.0130	0.084	2	140.0130	0.084	2	140.0130	0.084	2	140.0980	3.860	18	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a]	4:3:3:	3:3:2:2:	3:3:1:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{2|H<1>,7|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	125.5550	0.606	4	125.5550	0.367	4	125.5550	0.367	4	125.5550	0.367	4	127.3653	0.956	24	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a]	4:3:3:	3:3:2:2:	3:3:3:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){2|H<1>,7|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{9|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|O<2>,3|C<3>,3|H<1>}	127.8393	0.522	12	127.8393	0.273	12	127.8393	0.273	12	127.8393	0.273	12	127.3653	0.956	24	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a]	4:3:3:	3:3:2:2:	3:3:4:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<4>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{2|C<4>,7|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	126.8210	0.018	2	126.8210	0.000	2	127.5594	0.254	8	127.5594	0.254	8	127.3653	0.956	24	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a]	4:3:3:	3:3:2:2:	3:3:4:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{2|C<4>,7|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	127.8055	0.254	6	127.8055	0.064	6	127.5594	0.254	8	127.5594	0.254	8	127.3653	0.956	24	133.7068	40.707	52
813	679	727	0:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:2:	3:3:4:3:	3:3:1:	B[5a]-4:C[5a]-3:N[5a]-2:	N[5,5a]-3:N[5a]-3:N[5a]-4:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](B[5a]N[5,5a]C[6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]N[5a])(N[5a]B[5a]CH)(C[6a]C[6a]2)	C[5a](N[5a]B[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](B[5a]N[5,5a]C[6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|B<4>,1|C<4>,1|N<3>,3|C<3>,3|H<1>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]N[5a])(N[5a]B[5a]CH)(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	C[5a](N[5a]B[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|N<4>}	130.2100	0.735	2	130.2100	0.541	2	130.2100	0.541	2	130.2100	0.541	2	130.2100	0.541	2	133.7068	40.707	52
813	679	727	5:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5,5a]	3:4:2:	3:4:4:2:	3:3:3:	C[5,5a]-3:B[5a]-4:N[5]-2:	N[5,5a]-3:C[6]-4:C[6]-4:O[5a]-2:	C[5,5a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a](C[5,5a]C[5,5a]C[5a])(B[5a]O[5a]C[6]2)(N[5]N[5,5a])	B[5a](N[5,5a]C[5,5a]N[5])(C[6]C[6]2H)2(O[5a]C[5a])	C[5,5a](C[5,5a]N[5,5a]C[5a])(N[5,5a]B[5a]N[5])(C[5a]O[5a]O)	N[5,5a](C[5,5a]C[5,5a]C[5a])(B[5a]O[5a]C[6]2)(N[5]N[5,5a]){1|B<4>,1|C<3>,1|O<2>,2|H<1>,4|C<4>}	B[5a](N[5,5a]C[5,5a]N[5])(C[6]C[6]2H)2(O[5a]C[5a]){1|C<3>,1|N<3>,1|O<2>,4|C<4>,8|H<1>}	C[5,5a](C[5,5a]N[5,5a]C[5a])(N[5,5a]B[5a]N[5])(C[5a]O[5a]O){1|B<4>,2|C<4>,2|O<2>}	111.6790	0.133	2	111.6790	0.018	2	111.6790	0.018	2	111.6790	0.018	2	111.6790	0.018	2	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:3:4:	3:3:1:1:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	N[5a,5a]-3:C[5a,6]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6,6a])(F)2	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(N[5a]C[5a,6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF){5|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6,6a])(F)2{1|N<2>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(N[5a]C[5a,6a]){1|H<1>,2|F<1>,4|C<3>}	112.1020	0.000	1	112.1020	0.000	1	112.1020	0.000	1	112.1020	0.000	1	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:3:4:	3:3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2){2|H<1>,8|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H){1|H<1>,6|C<3>}	114.3960	0.417	3	114.3960	0.174	3	114.3960	0.174	3	114.3960	0.174	3	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:3:4:	3:3:4:4:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:B[5a]-4:	N[5a,5a]-3:C[5a,5a]-3:C-4:C-4:	N[5a,5a]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]N[5a,5a]N[5a])(CCHH)2	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]N[5a,5a]N[5a])(CCHH)2{1|C<4>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	115.4700	0.000	1	115.4700	0.000	1	115.4700	0.000	1	114.3295	2.601	2	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:3:4:	3:3:4:4:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:C[5]-4:C-4:	N[5a,5a]-3:C[5a,6]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[5]C)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[5]C){1|Fe<10>,2|C<4>,2|H<1>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3){2|C<4>,3|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H){1|H<1>,2|C<4>,4|C<3>}	113.1890	0.000	1	113.1890	0.000	1	113.1890	0.000	1	114.3295	2.601	2	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:2:	3:3:3:3:	3:3:2:	C[5a,5a]-3:B[5a]-4:N[5a]-2:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	C[5a,6]-3:N[5a,5a]-3:N[5a]-2:	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]C[6a]2)(N[5a]C[5a])	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]N[5a])(N[5a]C[5a])	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]C[6a]2)(N[5a]C[5a]){1|C<4>,6|C<3>}	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{1|N<2>,5|H<1>,7|C<3>}	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	115.1350	0.000	1	115.1350	0.000	1	115.1350	0.000	1	115.1350	0.000	1	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:2:	3:3:3:3:	3:3:3:	C[5a,5a]-3:B[5a]-4:N[5a]-2:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	C[5a,6]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2)(N[5a]C[5a])	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]N[5a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2)(N[5a]C[5a]){1|C<4>,1|H<1>,6|C<3>}	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{5|H<1>,8|C<3>}	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	115.3960	0.000	2	115.3960	0.000	2	115.3960	0.000	2	115.3960	0.000	2	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:1:1:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	C[5a,6]-3:N[5a,5a]-3:N[5a]-2:	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(N[5a]C[5a])	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]2){1|S<2>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2{1|H<1>,1|N<2>,4|C<3>}	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(N[5a]C[5a]){1|H<1>,2|F<1>,4|C<3>}	112.9830	0.000	1	112.9830	0.000	1	112.9830	0.000	1	110.0554	2.752	5	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:1:1:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2{1|C<4>,4|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,2|F<1>}	109.1020	0.072	2	109.1020	0.005	2	109.3235	0.098	4	110.0554	2.752	5	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:1:1:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C){1|C<3>,2|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2{1|C<4>,4|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,2|F<1>}	109.3290	0.000	1	109.3290	0.000	1	109.3235	0.098	4	110.0554	2.752	5	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:1:1:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:F-1:F-1:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]N)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]N){1|C<3>,2|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[6a]N[5a])(F)2{1|N<2>,4|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,2|F<1>}	109.7610	0.000	1	109.7610	0.000	1	109.3235	0.098	4	110.0554	2.752	5	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:1:1:	3:3:3:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	C[5a,6]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6,6a])(F)2	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6,6a])(F)2{1|C<4>,5|C<3>}	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>,2|F<1>}	113.2490	0.000	1	113.2490	0.000	1	113.2490	0.000	1	113.2490	0.000	1	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:3:3:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5]-3:N[5]-3:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2{2|S<1>,3|C<3>,3|H<1>,3|N<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|H<1>,2|N<3>}	116.4440	0.000	1	115.9235	0.542	2	115.9235	0.542	2	115.9235	0.542	2	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:3:3:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5]-3:N[5]-3:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]N)(N[5]C[5]2)2{2|S<2>,3|C<3>,3|H<1>,3|N<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|N<3>}	115.4030	0.000	1	115.9235	0.542	2	115.9235	0.542	2	115.9235	0.542	2	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:3:3:	3:3:3:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,6a]C[5a])(B[5a]C[6a]2N[5a])(C[5a]C[5a,6a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]B[5a]C[5a])(C[5a]N[5a]H)	N[5a,5a](C[5a,5a]C[5a,6a]C[5a])(B[5a]C[6a]2N[5a])(C[5a]C[5a,6a]H){1|H<1>,7|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]B[5a]C[5a])(C[5a]N[5a]H){1|H<1>,6|C<3>}	112.6110	0.000	1	112.6110	0.000	1	112.6110	0.000	1	112.4250	0.502	3	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:3:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[5a,5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2){3|H<1>,7|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H){5|C<3>}	112.3320	0.976	2	112.3320	0.952	2	112.3320	0.952	2	112.4250	0.502	3	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	4:3:3:	3:3:3:3:	3:3:3:	B[5a]-4:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(C[5a]N[5a]H)	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2{1|B<4>,1|C<4>,5|H<1>,7|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	112.5635	0.268	2	112.5635	0.072	2	112.4944	0.056	9	112.4944	0.056	9	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,5a]	B[5a]	C[5a,5a]	4:3:3:	3:3:3:3:	3:3:3:	B[5a]-4:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]H){3|H<1>,5|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>,3|C<3>}	112.4747	0.246	7	112.4747	0.060	7	112.4944	0.056	9	112.4944	0.056	9	112.9301	3.780	29	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[5a,6,6a]	3:4:3:	3:3:2:2:	3:3:3:	C[5a,6,6a]-3:B[5,5a]-4:C[6]-3:	N[5a,6]-3:C[5,6a]-3:O[5a]-2:O[5]-2:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]O[5a]O[5])(C[6]C[6]H)	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])(O[5a]C[5a,6a])(O[5]B[5])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5,5a]C[6])(C[6,6a]C[6a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]O[5a]O[5])(C[6]C[6]H){1|B<3>,1|H<1>,5|C<3>}	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])(O[5a]C[5a,6a])(O[5]B[5]){1|O<2>,2|H<1>,5|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5,5a]C[6])(C[6,6a]C[6a]C[6]){1|O<2>,3|C<3>,4|H<1>}	107.0310	0.000	1	107.0310	0.000	1	107.0310	0.000	1	107.0310	0.000	1	107.1270	0.159	4	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[5a,6,6a]	3:4:3:	3:3:3:2:	3:3:3:	C[5a,6,6a]-3:B[5,5a]-4:C[6]-3:	N[5a,6]-3:C[5,6a]-3:C[5,6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H)	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5,5a]C[6])(C[6,6a]C[6a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a]){1|H<1>,2|F<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5,5a]C[6])(C[6,6a]C[6a]C[6]){4|C<3>,4|H<1>}	106.6070	0.000	1	107.1590	0.233	3	107.1590	0.233	3	107.1590	0.233	3	107.1270	0.159	4	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[5a,6,6a]	3:4:3:	3:3:3:2:	3:3:3:	C[5a,6,6a]-3:B[5,5a]-4:C[6]-3:	N[5a,6]-3:C[5,6a]-3:C[5,6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H)	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5,5a]C[6])(C[6,6a]C[6a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a]){3|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5,5a]C[6])(C[6,6a]C[6a]C[6]){4|C<3>,4|H<1>}	107.4350	0.093	2	107.1590	0.233	3	107.1590	0.233	3	107.1590	0.233	3	107.1270	0.159	4	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[5a,6]	4:3:3:	3:3:2:2:	3:3:3:	B[5,5a]-4:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:O[5]-2:O[5]-2:	N[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](B[5,5a]C[5a,6a]O[5]2)(C[5a,6]N[5a,6a]C[6])(C[6]C[6]H)	B[5,5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(O[5]C[5])2	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5,5a]C[6])(C[6]C[6]H)	N[5a,6](B[5,5a]C[5a,6a]O[5]2)(C[5a,6]N[5a,6a]C[6])(C[6]C[6]H){2|C<4>,2|H<1>,3|C<3>}	B[5,5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(O[5]C[5])2{2|H<1>,4|C<3>,4|C<4>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5,5a]C[6])(C[6]C[6]H){1|O<1>,2|H<1>,2|O<2>,3|C<3>}	112.6485	0.194	2	112.6485	0.038	2	112.6485	0.038	2	112.6485	0.038	2	112.6485	0.038	2	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6,6a]	3:4:3:	3:3:3:2:	3:3:3:	C[5a,6,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:C[5a,6]-3:C[5a,6]-3:O[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[5a,6]2O[5a])(C[6]C[6]H)	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O[5a]C[5a,6a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6,6a]C[6a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[5a,6]2O[5a])(C[6]C[6]H){1|H<1>,1|S<2>,6|C<3>}	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O[5a]C[5a,6a]){1|B<4>,1|S<2>,2|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6,6a]C[6a]C[6]){4|C<3>,4|H<1>}	107.1220	0.000	1	107.1220	0.000	1	107.1220	0.000	1	107.5023	0.119	7	107.5023	0.119	7	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6,6a]	3:4:3:	3:3:3:2:	3:3:3:	C[5a,6,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:C[6,6a]-3:C[6,6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H)	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6,6a]C[6a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a]){1|B<4>,3|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6,6a]C[6a]C[6]){4|C<3>,4|H<1>}	107.6302	0.323	4	107.5657	0.110	6	107.5657	0.110	6	107.5023	0.119	7	107.5023	0.119	7	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6,6a]	3:4:3:	3:3:3:2:	3:3:3:	C[5a,6,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:C[6,6a]-3:C[6,6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H)	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6,6a]C[6a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a]){1|Cl<1>,1|B<4>,2|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6,6a]C[6a]C[6]){4|C<3>,4|H<1>}	107.4365	0.431	2	107.5657	0.110	6	107.5657	0.110	6	107.5023	0.119	7	107.5023	0.119	7	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6a]	3:4:2:	3:2:3:1:	3:3:3:	C[5a,6a]-3:B[5a,6]-4:N[6]-2:	N[5a,6]-3:O[5a]-2:N[6]-3:F-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a,6]O[5a]N[6]F)(N[6]C[5a,6])	B[5a,6](N[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(N[6]C[5a,6]S)(F)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]N[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a,6]O[5a]N[6]F)(N[6]C[5a,6]){1|S<4>,5|C<3>}	B[5a,6](N[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(N[6]C[5a,6]S)(F){1|N<3>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]N[6]){1|F<1>,1|N<3>,2|H<1>,4|C<3>}	107.6690	0.000	1	107.6690	0.000	1	107.6690	0.000	1	107.6690	0.000	1	107.1104	0.382	8	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6a]	3:4:3:	3:2:2:1:	3:3:3:	C[5a,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:O[6]-2:F-1:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]F)(C[6]C[6,6a]H)	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(O[6]C[6,6a])(F)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]F)(C[6]C[6,6a]H){1|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(O[6]C[6,6a])(F){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H){1|F<1>,1|O<2>,2|C<3>,3|H<1>}	106.8095	0.278	2	106.8095	0.077	2	106.8095	0.077	2	106.8095	0.077	2	107.1104	0.382	8	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6a]	3:4:3:	3:3:2:1:	3:3:3:	C[5a,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:N[6]-3:O[5a]-2:F-1:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]F)(C[6]C[6]C)	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(F)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]F)(C[6]C[6]C){2|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(F){2|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	106.1230	0.000	1	106.1230	0.000	1	106.1230	0.000	1	106.1230	0.000	1	107.1104	0.382	8	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6a]	3:4:3:	3:3:2:2:	3:3:3:	C[5a,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:N[6]-3:O[5a]-2:O-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]O)(C[6]C[6]C)	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6])	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]O)(C[6]C[6]C){2|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6]){2|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	107.4675	0.278	2	107.4675	0.077	2	107.4675	0.077	2	107.4675	0.077	2	107.1104	0.382	8	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6a]	4:3:3:	3:2:3:2:	3:3:3:	B[5a,6]-4:C[5a,6a]-3:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:O[6]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](B[5a,6]C[6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]H)	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[6]C[6,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](B[5a,6]C[6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]H){1|H<1>,6|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[6]C[6,6a]){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	107.2685	0.862	2	107.2685	0.743	2	107.2685	0.743	2	107.2685	0.743	2	107.1104	0.382	8	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:2:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:O-2:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]O[5a]O)(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]O[5a]O)(C[6]C[6]H){1|H<1>,5|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a]){1|H<1>,2|F<1>,5|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){1|O<2>,3|C<3>,4|H<1>}	107.2470	0.004	2	107.2470	0.000	2	107.2470	0.000	2	107.2470	0.000	2	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]C)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]C){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|C<4>,4|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){1|C<4>,3|H<1>,4|C<3>}	106.4250	0.000	1	106.4250	0.000	1	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|F<1>,1|N<2>,3|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	106.3563	0.495	4	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|F<1>,1|N<2>,4|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){1|Cl<1>,3|H<1>,4|C<3>}	107.9010	0.000	1	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|F<1>,1|N<2>,4|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	106.9161	0.604	8	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|F<1>,2|H<1>,9|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	106.9905	0.098	2	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|H<1>,4|F<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	106.3030	0.000	1	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{2|F<1>,2|N<2>,3|H<1>,5|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	107.0630	0.000	1	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{3|H<1>,9|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	106.6280	0.000	1	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){1|C<4>,3|H<1>,4|C<3>}	106.8325	1.034	2	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){2|Br<1>,2|H<1>,4|C<3>}	107.9240	0.000	1	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){2|H<1>,2|I<1>,4|C<3>}	107.0130	0.716	2	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	106.1224	0.676	5	106.7449	0.474	28	106.7339	0.461	29	106.7339	0.461	29	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:3:3:2:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[5a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a]S[5a])2(O[5a]C[5a,6a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[5a]2O[5a])(C[6]C[6]H){1|H<1>,2|S<2>,5|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a]S[5a])2(O[5a]C[5a,6a]){3|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|C<3>,4|H<1>}	107.4255	0.431	2	107.4255	0.185	2	107.4255	0.185	2	107.4255	0.185	2	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6,6a]	3:4:3:	3:3:3:3:	3:3:3:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2N[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2	C[5a,6,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2N[5a])(C[6]C[6]H){1|H<1>,8|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])(N[5a,6]B[5a]C[6]){4|H<1>,5|C<3>}	110.7767	0.733	6	110.7767	0.537	6	110.7767	0.537	6	110.7767	0.537	6	107.4176	2.555	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	3:3:4:	3:3:1:1:	3:3:3:	C[5a,6]-3:C[6,6a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(B[5a]N[5a,5a]FF)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6,6a])(F)2	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]C[6,6a]B[5a])(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(B[5a]N[5a,5a]FF){1|N<2>,2|H<1>,4|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6,6a])(F)2{1|N<2>,5|C<3>}	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]C[6,6a]B[5a])(C[6]C[6]H){1|H<1>,2|F<1>,4|C<3>}	111.5830	0.000	1	111.5830	0.000	1	111.3225	0.136	2	111.3225	0.136	2	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	3:3:4:	3:3:1:1:	3:3:3:	C[5a,6]-3:C[6,6a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(B[5a]N[5a,5a]FF)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6,6a])(F)2	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]C[6,6a]B[5a])(C[6]C[5a]N[6])	N[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(B[5a]N[5a,5a]FF){1|H<1>,1|N<2>,5|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6,6a])(F)2{1|C<4>,5|C<3>}	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]C[6,6a]B[5a])(C[6]C[5a]N[6]){1|C<4>,1|N<3>,2|F<1>,5|C<3>}	111.0620	0.000	1	111.0620	0.000	1	111.3225	0.136	2	111.3225	0.136	2	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	3:4:3:	3:3:1:1:	3:3:3:	C[5a,6]-3:B[5a]-4:C[6]-3:	C[5a,5a]-3:N[5a,6]-3:Cl-1:Cl-1:	N[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a,5a]C[6])(B[5a]C[5a,5a]Cl2)(C[6]C[6]H)	B[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(Cl)2	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a,5a]C[6])(B[5a]C[5a,5a]Cl2)(C[6]C[6]H){2|H<1>,3|C<3>}	B[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(Cl)2{2|H<1>,4|C<3>}	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){2|Cl<1>,2|H<1>,4|C<3>}	111.8140	0.000	1	111.8140	0.000	1	111.8140	0.000	1	111.9822	0.067	4	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	3:4:3:	3:3:1:1:	3:3:3:	C[5a,6]-3:B[5a]-4:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:F-1:F-1:	N[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a,6a]C[6])(B[5a]C[5a,6a]FF)(C[6]C[6]H)	B[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(F)2	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a,6a]C[6])(B[5a]C[5a,6a]FF)(C[6]C[6]H){2|H<1>,3|C<3>}	B[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(F)2{2|H<1>,4|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){1|O<1>,2|F<1>,2|H<1>,3|C<3>}	112.0345	0.402	2	112.0345	0.162	2	112.0345	0.162	2	111.9822	0.067	4	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	3:4:3:	3:3:1:1:	3:3:3:	C[5a,6]-3:B[5a]-4:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]FF)(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]FF)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2{1|H<1>,1|N<2>,4|C<3>}	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){2|F<1>,2|H<1>,3|C<3>}	112.0460	0.000	1	112.0460	0.000	1	112.0460	0.000	1	111.9822	0.067	4	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	3:4:3:	3:3:4:3:	3:3:3:	C[5a,6]-3:B[5a]-4:C[6]-3:	N[5a,6a]-3:N[5a,6]-3:C[5]-4:N-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(B[5a]N[5a,6a]C[5]N)(C[6]C[6]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H)	C[5a,6](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(B[5a]N[5a,6a]C[5]N)(C[6]C[6]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H){2|C<4>,4|C<3>,4|H<1>}	C[5a,6](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	113.7990	0.000	1	113.7990	0.000	1	113.7990	0.000	1	113.7990	0.000	1	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	3:4:3:	3:3:4:4:	3:3:3:	C[5a,6]-3:B[5a]-4:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[5]-4:C-4:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]C[5]C)(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3)	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]C[5]C)(C[6]C[6]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3){2|C<4>,3|H<1>,5|C<3>}	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){2|C<4>,3|C<3>,3|H<1>}	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	4:3:3:	3:3:3:3:	3:3:3:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H){2|H<1>,7|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){3|H<1>,5|C<3>}	112.8713	0.215	3	112.8713	0.046	3	113.0507	0.109	6	112.7653	0.661	7	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	4:3:3:	3:3:3:3:	3:3:3:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H){1|N<2>,2|H<1>,6|C<3>}	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{5|H<1>,8|C<3>}	C[5a,6](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){1|N<2>,3|H<1>,4|C<3>}	113.0230	0.000	2	113.0230	0.000	2	113.0507	0.109	6	112.7653	0.661	7	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	4:3:3:	3:3:3:3:	3:3:3:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H){2|H<1>,2|N<2>,5|C<3>}	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{1|N<2>,5|H<1>,7|C<3>}	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	113.6440	0.000	1	113.6440	0.000	1	113.0507	0.109	6	112.7653	0.661	7	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6]	B[5a]	C[5a,6]	4:3:3:	3:3:3:3:	3:3:3:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,6a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](B[5a]N[5a,6a]C[6a]2)(C[5a,6]C[5a,6a]C[6])(C[6]C[6]H)	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,6](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6](B[5a]N[5a,6a]C[6a]2)(C[5a,6]C[5a,6a]C[6])(C[6]C[6]H){1|B<3>,2|H<1>,6|C<3>}	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{1|H<1>,5|C<4>,8|C<3>}	C[5a,6](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){1|B<3>,3|H<1>,4|C<3>}	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	112.7653	0.661	7	112.4274	0.734	15	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5,5a]	C[5a,6a]	3:4:3:	3:3:2:2:	3:3:3:	C[5a,6a]-3:B[5,5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a]-3:O[5]-2:O[5]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5,5a]N[5a]O[5]2)(C[6a]C[6a]H)	B[5,5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O[5]C[5])2	C[5a,6a](N[5a,6a]B[5,5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5,5a]N[5a]O[5]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	B[5,5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O[5]C[5])2{1|H<1>,4|C<4>,5|C<3>}	C[5a,6a](N[5a,6a]B[5,5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>,2|O<2>}	112.3840	0.000	1	112.3840	0.000	1	112.3840	0.000	1	112.3840	0.000	1	113.1895	1.298	2	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5,5a]	C[5a,6a]	3:4:3:	3:4:2:2:	3:3:3:	C[5a,6a]-3:B[5,5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a]-4:O[5]-2:O[5]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5,5a]N[5a]O[5]2)(C[6a]N[6a]H)	B[5,5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]H)(O[5]C[5])2	C[5a,6a](N[5a,6a]B[5,5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5,5a]N[5a]O[5]2)(C[6a]N[6a]H){1|B<3>,2|C<3>,2|C<4>,2|H<1>}	B[5,5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]H)(O[5]C[5])2{1|B<3>,1|H<1>,1|N<2>,3|C<3>,4|C<4>}	C[5a,6a](N[5a,6a]B[5,5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|O<2>,3|H<1>}	113.9950	0.000	1	113.9950	0.000	1	113.9950	0.000	1	113.9950	0.000	1	113.1895	1.298	2	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a,6,6]	C[5a,6a]	4:3:3:	3:3:4:4:	3:3:3:	B[5a,6,6]-4:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6,6]-4:C[6,6]-4:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,3|C<3>,3|H<1>,4|C<4>}	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2{10|H<1>,2|C<4>,4|C<3>}	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	112.5080	0.000	1	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a,6,6]	C[5a,6a]	4:3:3:	3:3:4:4:	3:3:3:	B[5a,6,6]-4:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6,6]-4:C[6,6]-4:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){3|C<3>,4|C<4>,4|H<1>}	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2{10|H<1>,2|C<4>,4|C<3>}	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H){2|C<4>,2|H<1>,4|C<3>}	113.0034	0.541	8	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a,6,6]	C[5a,6a]	4:3:3:	3:3:4:4:	3:3:3:	B[5a,6,6]-4:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6,6]-4:C[6,6]-4:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){3|C<3>,4|C<4>,4|H<1>}	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2{10|H<1>,2|C<4>,4|C<3>}	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	112.2970	0.192	2	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a,6,6]	C[5a,6a]	4:3:3:	3:3:4:4:	3:3:3:	B[5a,6,6]-4:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6,6]-4:C[6,6]-4:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6a](B[5a,6,6]N[5a,6a]C[6,6]2)(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>,4|C<4>}	B[5a,6,6](N[5a,6a]C[5a,6a]C[6a])2(C[6,6]C[6]2H)2{10|H<1>,2|C<4>,4|C<3>}	C[5a,6a](N[5a,6a]B[5a,6,6]C[6a])(C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	112.5330	0.253	2	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	112.7842	0.268	13	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:3:4:	3:3:1:1:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:B[5a]-4:	N[5a,6a]-3:N[5a,6a]-3:Cl-1:Cl-1:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(B[5a]N[5a,6a]Cl2)	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])2(Cl)2	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[6a,6a]B[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(B[5a]N[5a,6a]Cl2){2|H<1>,5|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])2(Cl)2{6|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[6a,6a]B[5a])(C[6a]C[6a]H){2|Cl<1>,2|H<1>,4|C<3>}	110.2627	0.429	4	110.2627	0.184	4	110.2627	0.184	4	110.9891	1.105	7	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:3:4:	3:3:1:1:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:B[5a]-4:	N[5a,6a]-3:N[5a]-3:F-1:F-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(B[5a]N[5a]FF)	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]B[5a])(C[5a]N[5a]C)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(B[5a]N[5a]FF){1|C<2>,1|H<1>,1|N<2>,4|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2{1|C<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]B[5a])(C[5a]N[5a]C){1|H<1>,1|N<2>,2|F<1>,4|C<3>}	112.8140	0.000	1	112.8140	0.000	1	112.8140	0.000	1	110.9891	1.105	7	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:3:4:	3:3:1:1:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:B[5a]-4:	N[5a,6a]-3:N[5a]-3:F-1:F-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(B[5a]N[5a]FF)	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2	C[5a,6a](N[5a,6a]C[6a,6a]B[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(B[5a]N[5a]FF){1|C<2>,1|N<2>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2{1|C<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]B[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,2|C<3>,2|F<1>}	111.5295	0.237	2	111.5295	0.056	2	111.5295	0.056	2	110.9891	1.105	7	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:1:1:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:Cl-1:Cl-1:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]Cl2)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(Cl)2	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]Cl2)(C[6a]C[6a]H){2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(Cl)2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){2|Cl<1>,3|C<3>,3|H<1>}	111.8670	0.450	4	111.8670	0.202	4	111.8670	0.202	4	111.5176	0.762	5	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:1:1:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a]-3:F-1:F-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5a]N[5a]FF)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]B)(F)2	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5a]N[5a]FF)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]B)(F)2{1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|B<4>,2|F<1>,2|H<1>,3|C<3>}	110.1200	0.000	1	110.1200	0.000	1	110.1200	0.000	1	111.5176	0.762	5	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:3:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:B[6a]-3:	N[5a,6a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	C[5a,6]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[6a]2)(B[6a]C[6a]C)	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[5a,6a](C[5a,6]N[5a,6]C[6])(N[5a,6a]B[5a]B[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[6a]2)(B[6a]C[6a]C){2|H<1>,7|C<3>}	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{1|H<1>,5|C<4>,8|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(N[5a,6a]B[5a]B[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	111.5230	0.000	1	111.5230	0.000	1	111.5230	0.000	1	112.0925	0.153	4	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:3:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5a]C[6a]2N[5a])(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(N[5a]C[5a]H)	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5a]C[6a]2N[5a])(C[6a]C[6a]H){3|H<1>,6|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(N[5a]C[5a]H){5|H<1>,7|C<3>}	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){3|H<1>,5|C<3>}	112.2823	0.118	3	112.2823	0.014	3	112.2823	0.014	3	112.0925	0.153	4	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:2:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:O-2:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]O)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(OB[5a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]O)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(OB[5a]){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	113.0790	0.060	4	113.0790	0.004	4	113.0790	0.004	4	113.0790	0.004	4	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6]-3:C[5]-4:N-3:	C[5a,6]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[5]N)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H)	C[5a,6a](C[5a,6]N[5a,6]C[6])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[5]N)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	113.9290	0.000	1	113.9290	0.000	1	113.9290	0.000	1	113.5169	0.140	13	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:C-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]C)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(CCH)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]C)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(CCH){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	113.1610	0.211	2	113.1610	0.044	2	113.1610	0.044	2	113.5169	0.140	13	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]N)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]N)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	113.3787	0.262	4	113.3787	0.069	4	113.5469	0.133	10	113.5169	0.140	13	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]N)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NCH)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]N)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NCH){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.0440	0.174	2	114.0440	0.030	2	113.5469	0.133	10	113.5169	0.140	13	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]N)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NC[6a]H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]N)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NC[6a]H){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	113.4665	0.331	4	113.4665	0.110	4	113.5469	0.133	10	113.5169	0.140	13	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:4:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:C[5,5a]-3:C-4:C-4:	N[5,5a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]N[5,5a]C[6a])(B[5a]C[5,5a]CC)(C[6a]N[6a]O)	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CCHH)2	C[5a,6a](N[5,5a]C[5,5a]C[5])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]N[5,5a]C[6a])(B[5a]C[5,5a]CC)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CCHH)2{1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>,2|N<3>,2|O<1>}	115.6995	0.801	2	115.6995	0.642	2	115.6995	0.642	2	113.4838	3.096	6	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:4:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:C-4:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]C)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(CCHH)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a,6a]C[5]C)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(CCHH){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	112.5225	0.015	2	112.5225	0.000	2	112.5225	0.000	2	113.4838	3.096	6	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a,6a]	B[5a]	C[5a,6a]	3:4:3:	3:3:4:4:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a]-3:C-4:C-4:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5a]N[5a]CC)(C[6a]C[6a]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(B[5a]N[5a]CC)(C[6a]C[6a]H){2|C<3>,3|H<1>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2{1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	112.2295	0.152	2	112.2295	0.023	2	112.2295	0.023	2	113.4838	3.096	6	112.6108	1.813	39	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5,5a]	C[5a]	4:3:3:	3:3:2:2:	3:3:3:	B[5,5a]-4:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:O[5]-2:O[5]-2:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](B[5,5a]N[5a,6a]O[5]2)(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	B[5,5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O[5]C[5])2	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN)	N[5a](B[5,5a]N[5a,6a]O[5]2)(C[5a]C[5a,6a]C)(C[6a]C[6a]2){4|C<3>,4|C<4>}	B[5,5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O[5]C[5])2{1|H<1>,4|C<4>,5|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN){1|H<1>,2|O<2>,4|C<3>}	116.2900	0.000	1	116.2900	0.000	1	116.2900	0.000	1	116.2900	0.000	1	116.2900	0.000	1	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a,6,6]	C[5a]	4:3:3:	3:4:4:3:	3:3:3:	B[5a,6,6]-4:C[5a]-3:C[6a]-3:	N[5a]-3:C[6,6]-4:C[6,6]-4:C[5a]-3:	N[5a]-3:N[5a]-3:N-3:	N[5a](B[5a,6,6]C[6,6]2C[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	B[5a,6,6](N[5a]C[5a]C[6a])(C[6,6]C[6]2H)2(C[5a]N[5a]N)	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C)	N[5a](B[5a,6,6]C[6,6]2C[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|N<2>,2|C<3>,4|H<1>,5|C<4>}	B[5a,6,6](N[5a]C[5a]C[6a])(C[6,6]C[6]2H)2(C[5a]N[5a]N){1|N<3>,2|C<3>,3|C<4>,8|H<1>}	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C){1|N<2>,2|C<3>,2|C<4>}	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5,5a]	3:4:3:	3:3:1:1:	3:3:3:	C[5,5a]-3:B[5a]-4:C[6a]-3:	N[5a]-3:N[5a]-3:Br-1:Br-1:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(B[5a]N[5a]Br2)(C[6a]C[6a]2)	B[5a](N[5a]C[5,5a]C[6a])2(Br)2	C[5,5a](C[5,6a]C[5,6a,6a]C[6a])(C[5,5a]C[5,6a]N[5a])(N[5a]B[5a]C[6a])	N[5a](C[5,5a]C[5,5a]C[5,6a])(B[5a]N[5a]Br2)(C[6a]C[6a]2){2|C<4>,6|C<3>}	B[5a](N[5a]C[5,5a]C[6a])2(Br)2{6|C<3>}	C[5,5a](C[5,6a]C[5,6a,6a]C[6a])(C[5,5a]C[5,6a]N[5a])(N[5a]B[5a]C[6a]){2|Br<1>,1|H<1>,6|C<3>}	109.4300	0.115	2	109.4300	0.013	2	109.4300	0.013	2	109.4300	0.013	2	109.4300	0.013	2	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a,5a]	3:4:3:	3:3:3:1:	3:3:3:	C[5a,5a]-3:B[5a]-4:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:Br-1:	N[5a]-3:N[5a]-3:C[5a,5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a]Br)(C[6a]C[6a]2)	B[5a](N[5a]C[5a,5a]C[6a])2(C[6a]C[6a]2)(Br)	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a]Br)(C[6a]C[6a]2){1|B<4>,1|N<3>,2|C<4>,6|C<3>}	B[5a](N[5a]C[5a,5a]C[6a])2(C[6a]C[6a]2)(Br){2|H<1>,2|N<3>,6|C<3>}	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2){2|Br<1>,8|C<3>}	108.3630	0.008	2	108.3630	0.000	2	108.3630	0.000	2	108.3630	0.000	2	108.3630	0.000	2	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a,6a]	3:4:3:	3:2:3:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a]-3:O[5a]-2:C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a])(C[6a]C[6a]2)	B[5a](N[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]B[5a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a])(C[6a]C[6a]2){2|C<4>,9|C<3>}	B[5a](N[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{4|F<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]B[5a]C[6a]){1|H<1>,8|C<3>}	108.3610	0.000	1	108.3610	0.000	1	108.3610	0.000	1	108.3610	0.000	1	110.7613	1.309	7	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a,6a]	3:4:3:	3:3:3:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C-3:	N[5a,6]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C){1|H<1>,5|C<3>}	111.1613	0.476	6	111.1613	0.227	6	111.1613	0.227	6	111.1613	0.227	6	110.7613	1.309	7	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	3:4:1:	3:3:4:4:	3:3:3:	C[5a]-3:B[5a]-4:H-1:	N[5a,6a]-3:N[5a]-3:C-4:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]CC)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]B[5a]H)	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]CC)(H){1|N<2>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2{1|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]B[5a]H){2|C<4>,2|H<1>,4|C<3>}	115.5600	0.293	2	115.5600	0.086	2	115.5600	0.086	2	115.5600	0.086	2	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	3:4:3:	3:2:1:1:	3:3:3:	C[6a]-3:B[5a]-4:C[5a]-3:	N[5a]-3:O[5a]-2:F-1:F-1:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[6a]C[6a,6a]C[6a])(B[5a]O[5a]FF)(C[5a]C[5a]C)	B[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(F)2	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH)	N[5a](C[6a]C[6a,6a]C[6a])(B[5a]O[5a]FF)(C[5a]C[5a]C){1|H<1>,1|N<2>,3|C<3>}	B[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(F)2{4|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH){2|C<3>,2|F<1>}	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	3:4:4:	3:3:1:1:	3:3:3:	C[5a]-3:B[5a]-4:B-4:	N[5a,6a]-3:N[5a]-3:F-1:F-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]FF)(BF3)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]B)(F)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]B[5a]B)	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]FF)(BF3){4|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]B)(F)2{1|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]B[5a]B){2|F<1>,3|H<1>,4|C<3>}	111.6580	0.000	1	111.6580	0.000	1	111.6580	0.000	1	111.6580	0.000	1	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:1:	3:3:3:3:	3:3:3:	B[5a]-4:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](B[5a]N[5a,6a]C[6a]2)(C[5a]C[5a,6a]C[6a])(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(N[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]B[5a]H)	N[5a](B[5a]N[5a,6a]C[6a]2)(C[5a]C[5a,6a]C[6a])(H){8|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(N[5a]C[5a]H){5|H<1>,7|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]B[5a]H){3|H<1>,6|C<3>}	115.2530	0.224	3	115.2530	0.050	3	115.2530	0.050	3	115.2530	0.050	3	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:2:	3:3:1:1:	3:3:2:	B[5a]-4:C[5a]-3:N-2:	N[5a,6a]-3:N[5a]-3:F-1:F-1:	C[5a,6a]-3:N[5a]-3:C-2:	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a])	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN)	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2{1|C<2>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN){2|F<1>,3|C<3>}	108.8970	0.000	1	108.8970	0.000	1	108.0987	0.478	3	108.0987	0.478	3	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:2:	3:3:1:1:	3:3:2:	B[5a]-4:C[5a]-3:N-2:	N[5a,6a]-3:N[5a]-3:F-1:F-1:	C[5a,6a]-3:N[5a]-3:C-2:	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a])	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN)	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2{1|C<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN){1|H<1>,2|C<3>,2|F<1>}	107.6995	0.013	2	107.6995	0.000	2	108.0987	0.478	3	108.0987	0.478	3	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:1:1:	3:3:1:	B[5a]-4:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:Cl-1:Cl-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](B[5a]N[5a]Cl2)(C[5a]C[5a]H)(C[6a]C[6a]2)	B[5a](N[5a]C[5a]C[6a])2(Cl)2	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](B[5a]N[5a]Cl2)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	B[5a](N[5a]C[5a]C[6a])2(Cl)2{2|H<1>,4|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){2|Cl<1>,3|C<3>}	111.3760	0.438	2	111.3760	0.192	2	111.3760	0.192	2	111.3760	0.192	2	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:3:1:	3:3:4:	B[5a]-4:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[6a]-3:F-1:	N[5,5a]-3:N[5a]-3:C-4:	N[5a](B[5a]C[5,5a]C[6a]F)(C[5a]N[5,5a]C)(C[6a]C[6a]2)	B[5a](C[5,5a]N[5,5a]N[5])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)(F)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3)	N[5a](B[5a]C[5,5a]C[6a]F)(C[5a]N[5,5a]C)(C[6a]C[6a]2){1|N<3>,3|C<4>,4|C<3>}	B[5a](C[5,5a]N[5,5a]N[5])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)(F){4|C<3>,6|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3){1|C<4>,1|F<1>,1|N<3>,2|H<1>,3|C<3>}	114.3540	0.000	1	114.3540	0.000	1	114.3540	0.000	1	114.3540	0.000	1	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H)	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H){1|H<1>,6|C<3>}	111.1060	0.000	1	111.1535	0.005	2	111.1946	0.056	9	111.4537	0.378	11	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H)	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H){1|H<1>,6|C<3>}	111.2010	0.000	1	111.1535	0.005	2	111.1946	0.056	9	111.4537	0.378	11	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]C[5a,6a]N[5a,5a])(N[5a]B[5a]C[6a])(H)	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	C[5a](C[5a,5a]C[5a,6a]N[5a,5a])(N[5a]B[5a]C[6a])(H){7|C<3>}	111.1140	0.000	1	111.1140	0.000	1	111.1946	0.056	9	111.4537	0.378	11	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H)	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2){1|Br<1>,1|H<1>,8|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H){1|H<1>,6|C<3>}	111.3647	0.348	3	111.2217	0.086	6	111.1946	0.056	9	111.4537	0.378	11	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H)	N[5a](B[5a]N[5a,5a]C[6a]2)(C[5a]C[5a,5a]H)(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H){1|H<1>,6|C<3>}	111.0787	0.177	3	111.2217	0.086	6	111.1946	0.056	9	111.4537	0.378	11	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:N[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a](B[5a]N[5a,5a]C[6a]2)(N[5a]B[5a]C[5a])(C[5a]C[5a,5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]N[5a])(H)	N[5a](B[5a]N[5a,5a]C[6a]2)(N[5a]B[5a]C[5a])(C[5a]C[5a,5a]H){1|H<1>,1|N<3>,9|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2{1|B<4>,1|C<4>,5|H<1>,7|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]N[5a])(H){1|B<4>,1|C<4>,5|C<3>}	112.6200	0.109	2	112.6200	0.012	2	112.6200	0.012	2	111.4537	0.378	11	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:3:	3:3:4:4:	3:3:3:	B[5a]-4:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6]-4:C[6]-4:	N[5a]-3:N[5a]-3:N-3:	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(C[6a]C[6a]2)	B[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6]C[6]2H)2	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH)	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(C[6a]C[6a]2){1|N<2>,2|C<3>,4|H<1>,5|C<4>}	B[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6]C[6]2H)2{1|N<3>,2|C<3>,5|C<4>,8|H<1>}	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH){1|N<2>,2|C<3>,2|C<4>}	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:4:	3:2:1:1:	3:3:1:	B[5a]-4:C[5a]-3:C-4:	N[5a]-3:O[5a]-2:F-1:F-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]H)(CCHH)	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(H)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]H)(CCHH){1|C<3>}	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2{1|C<3>,1|H<1>}	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(H){2|F<1>}	108.7715	0.317	2	108.7715	0.101	2	108.7715	0.101	2	108.7715	0.101	2	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:4:	3:2:1:1:	3:3:3:	B[5a]-4:C[5a]-3:C-4:	N[5a]-3:O[5a]-2:F-1:F-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH)	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH){1|C<3>}	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2{2|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	109.9325	1.049	2	109.9325	1.100	2	110.3790	0.456	5	110.3790	0.456	5	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:4:	3:2:1:1:	3:3:3:	B[5a]-4:C[5a]-3:C-4:	N[5a]-3:O[5a]-2:F-1:F-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCHH)	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCHH){1|C<3>}	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2{2|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	110.7115	0.227	2	110.7115	0.052	2	110.3790	0.456	5	110.3790	0.456	5	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:4:	3:2:1:1:	3:3:3:	B[5a]-4:C[5a]-3:C-4:	N[5a]-3:O[5a]-2:F-1:F-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CC[6a]HH)	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CC[6a]HH){1|C<3>}	B[5a](N[5a]C[5a]C)(O[5a]C[5a])(F)2{2|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	110.6070	0.000	1	110.6070	0.000	1	110.3790	0.456	5	110.3790	0.456	5	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:4:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](B[5a]C[5a]C[6a]2)(C[5a]N[5a]H)(CCCH)	B[5a](C[5a]N[5a]N)(C[6a]C[6a]2)2(N[5a]C[5a]C)	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(H)	N[5a](B[5a]C[5a]C[6a]2)(C[5a]N[5a]H)(CCCH){1|C<4>,1|N<2>,4|C<3>}	B[5a](C[5a]N[5a]N)(C[6a]C[6a]2)2(N[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>,4|F<1>}	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(H){1|N<2>,2|C<3>}	109.9150	0.000	1	109.9150	0.000	1	109.9150	0.000	1	109.9150	0.000	1	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP2_SP2_SP3	N[5a]	B[5a]	C[5a]	4:3:4:	3:3:4:3:	3:3:3:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6]-4:C[6]-3:	N[5a]-3:N[5a]-3:N-3:	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH)	B[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(C[6]C[6]2H)(C[6]C[6]2)	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC)	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH){1|H<1>,1|N<2>,5|C<4>}	B[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(C[6]C[6]2H)(C[6]C[6]2){1|N<3>,5|C<4>,8|H<1>}	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC){1|C<3>,1|C<4>,1|N<2>}	111.4960	0.000	1	111.4960	0.000	1	111.4960	0.000	1	111.4960	0.000	1	111.4755	4.522	34	110.8621	7.598	207
813	679	727	5:SP3_SP2_SP3	N[5a,5a]	B[5a,5a]	C[5a,6a]	3:4:3:	3:2:3:2:	3:3:3:	C[5a,6a]-3:B[5a,5a]-4:C[5a]-3:	N[5a,5a]-3:O[5a]-2:C[6a]-3:O[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]C[6a]O[5a]2)(C[5a]C[6a]N[5a])	B[5a,5a](N[5a,5a]C[5a,6a]C[5a])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[5a]N[5a])	C[5a,6a](N[5a,5a]B[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]C[6a]O[5a]2)(C[5a]C[6a]N[5a]){1|H<1>,6|C<3>}	B[5a,5a](N[5a,5a]C[5a,6a]C[5a])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]B[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	105.9700	0.000	1	105.9700	0.000	1	105.9700	0.000	1	105.9700	0.000	1	105.9700	0.000	1	104.5990	3.759	2
813	679	727	5:SP3_SP2_SP3	N[5a,5a]	B[5a,5a]	C[5a]	3:4:3:	3:2:3:2:	3:3:2:	C[5a,6a]-3:B[5a,5a]-4:C[5a]-3:	N[5a,5a]-3:O[5a]-2:C[6a]-3:O[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]C[6a]O[5a]2)(C[5a]C[6a]N[5a])	B[5a,5a](N[5a,5a]C[5a,6a]C[5a])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[5a]N[5a])	C[5a](N[5a,5a]B[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]C[6a]O[5a]2)(C[5a]C[6a]N[5a]){1|H<1>,6|C<3>}	B[5a,5a](N[5a,5a]C[5a,6a]C[5a])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,5|C<3>}	C[5a](N[5a,5a]B[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|O<2>,2|H<1>,5|C<3>}	103.2280	0.000	1	103.2280	0.000	1	103.2280	0.000	1	103.2280	0.000	1	103.2280	0.000	1	104.5990	3.759	2
813	679	727	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6]	4:3:3:	3:3:2:2:	3:3:3:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<4>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{2|C<4>,7|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>,2|O<2>}	125.1635	0.227	2	125.1635	0.052	2	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24
813	679	727	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6]	4:3:3:	3:3:2:2:	3:3:3:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{2|C<4>,7|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|O<2>}	124.4453	0.556	6	124.4453	0.309	6	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24
813	679	727	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6]	4:3:3:	3:3:2:2:	3:3:3:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){2|H<1>,7|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{9|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,4|C<3>}	122.6593	0.605	12	122.6593	0.366	12	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24
813	679	727	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[5a,6]	4:3:3:	3:3:2:2:	3:3:3:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:O[5a]-2:O[5a]-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	B[5a,6](N[5a,6]C[5a,6]C[5a])2(O[5a]C[5a,6a])2{2|H<1>,7|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	126.8683	0.561	4	126.8683	0.315	4	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24	124.0160	2.823	24
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[6]	3:4:3:	3:3:2:2:	3:3:1:	C[5a,6,6a]-3:B[5,5a]-4:C[6]-3:	N[5a,6]-3:C[5,6a]-3:O[5a]-2:O[5]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]O[5a]O[5])(C[6]C[6]H)	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])(O[5a]C[5a,6a])(O[5]B[5])	C[6](N[5a,6]C[5a,6,6a]B[5,5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]O[5a]O[5])(C[6]C[6]H){1|B<3>,1|H<1>,5|C<3>}	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])(O[5a]C[5a,6a])(O[5]B[5]){1|O<2>,2|H<1>,5|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5,5a])(C[6]C[6]H)(H){1|H<1>,2|O<2>,3|C<3>}	133.4660	0.000	1	133.4660	0.000	1	133.4660	0.000	1	133.4660	0.000	1	131.2703	11.050	6	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[6]	3:4:3:	3:3:3:2:	3:3:1:	C[5a,6,6a]-3:B[5,5a]-4:C[6]-3:	N[5a,6]-3:C[5,6a]-3:C[5,6a]-3:O[5a]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H)	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a])	C[6](N[5a,6]C[5a,6,6a]B[5,5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a]){1|H<1>,2|F<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5,5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	134.0040	0.000	1	133.3820	0.298	3	133.3820	0.298	3	133.3820	0.298	3	131.2703	11.050	6	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[6]	3:4:3:	3:3:3:2:	3:3:1:	C[5a,6,6a]-3:B[5,5a]-4:C[6]-3:	N[5a,6]-3:C[5,6a]-3:C[5,6a]-3:O[5a]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H)	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a])	C[6](N[5a,6]C[5a,6,6a]B[5,5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5,5a]C[5,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5,5a](N[5a,6]C[5a,6,6a]C[6])(C[5,6a]C[5,6a]C[6a])2(O[5a]C[5a,6a]){3|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5,5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	133.0710	0.124	2	133.3820	0.298	3	133.3820	0.298	3	133.3820	0.298	3	131.2703	11.050	6	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5,5a]	C[6]	4:3:3:	3:3:2:2:	3:3:1:	B[5,5a]-4:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:O[5]-2:O[5]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](B[5,5a]C[5a,6a]O[5]2)(C[5a,6]N[5a,6a]C[6])(C[6]C[6]H)	B[5,5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(O[5]C[5])2	C[6](N[5a,6]B[5,5a]C[5a,6])(C[6]C[6]H)(H)	N[5a,6](B[5,5a]C[5a,6a]O[5]2)(C[5a,6]N[5a,6a]C[6])(C[6]C[6]H){2|C<4>,2|H<1>,3|C<3>}	B[5,5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(O[5]C[5])2{2|H<1>,4|C<3>,4|C<4>}	C[6](N[5a,6]B[5,5a]C[5a,6])(C[6]C[6]H)(H){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	127.0050	0.260	2	127.0050	0.068	2	127.0050	0.068	2	127.0050	0.068	2	131.2703	11.050	6	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[6]	3:4:3:	3:3:3:2:	3:3:1:	C[5a,6,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:C[5a,6]-3:C[5a,6]-3:O[5a]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[5a,6]2O[5a])(C[6]C[6]H)	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O[5a]C[5a,6a])	C[6](N[5a,6]C[5a,6,6a]B[5a,6])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[5a,6]2O[5a])(C[6]C[6]H){1|H<1>,1|S<2>,6|C<3>}	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O[5a]C[5a,6a]){1|B<4>,1|S<2>,2|H<1>,6|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	132.7280	0.000	1	132.7280	0.000	1	132.7280	0.000	1	132.8930	0.294	7	132.8930	0.294	7	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[6]	3:4:3:	3:3:3:2:	3:3:1:	C[5a,6,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:C[6,6a]-3:C[6,6a]-3:O[5a]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H)	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a])	C[6](N[5a,6]C[5a,6,6a]B[5a,6])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a]){1|B<4>,3|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	133.1227	0.552	4	132.9205	0.347	6	132.9205	0.347	6	132.8930	0.294	7	132.8930	0.294	7	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[6]	3:4:3:	3:3:3:2:	3:3:1:	C[5a,6,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:C[6,6a]-3:C[6,6a]-3:O[5a]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H)	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a])	C[6](N[5a,6]C[5a,6,6a]B[5a,6])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a,6]C[6,6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a,6](N[5a,6]C[5a,6,6a]C[6])(C[6,6a]C[6,6a]C[6a])2(O[5a]C[5a,6a]){1|Cl<1>,1|B<4>,2|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	132.5160	0.574	2	132.9205	0.347	6	132.9205	0.347	6	132.8930	0.294	7	132.8930	0.294	7	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:2:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:O-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]O[5a]O)(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a])	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]O[5a]O)(C[6]C[6]H){1|H<1>,5|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a]){1|H<1>,2|F<1>,5|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,2|O<2>,3|C<3>}	133.2285	0.347	2	133.2285	0.121	2	133.2285	0.121	2	133.2285	0.121	2	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|F<1>,1|N<2>,3|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	134.1227	0.247	4	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|F<1>,1|N<2>,4|H<1>,6|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	135.0811	1.594	9	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|F<1>,2|H<1>,9|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	134.3800	0.119	2	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|H<1>,4|F<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	134.5460	0.000	1	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{2|F<1>,2|N<2>,3|H<1>,5|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	134.3100	0.000	1	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{3|H<1>,9|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	134.8560	0.000	1	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|C<4>,1|O<2>,4|C<3>}	133.9490	1.003	2	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]H){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	134.2184	1.159	8	134.5121	1.332	28	134.5121	1.332	28	134.5121	1.332	28	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:2:3:3:	3:3:4:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:C-4:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]C)	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(CH3)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2O[5a])(C[6]C[6]C){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)2{1|C<4>,4|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(CH3){1|H<1>,1|O<2>,4|C<3>}	133.7210	0.000	1	133.7210	0.000	1	133.7210	0.000	1	133.7210	0.000	1	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:3:1:1:	3:3:1:	C[5a,6]-3:B[5a]-4:C[6]-3:	C[5a,5a]-3:N[5a,6]-3:Cl-1:Cl-1:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6]N[5a,5a]C[6])(B[5a]C[5a,5a]Cl2)(C[6]C[6]H)	B[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(Cl)2	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6]N[5a,5a]C[6])(B[5a]C[5a,5a]Cl2)(C[6]C[6]H){2|H<1>,3|C<3>}	B[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(Cl)2{2|H<1>,4|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){2|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	127.7080	0.000	1	127.7080	0.000	1	127.7080	0.000	1	126.8777	0.491	4	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:3:1:1:	3:3:1:	C[5a,6]-3:B[5a]-4:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:F-1:F-1:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6]N[5a,6a]C[6])(B[5a]C[5a,6a]FF)(C[6]C[6]H)	B[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(F)2	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6]N[5a,6a]C[6])(B[5a]C[5a,6a]FF)(C[6]C[6]H){2|H<1>,3|C<3>}	B[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(F)2{2|H<1>,4|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	126.5685	0.740	2	126.5685	0.548	2	126.5685	0.548	2	126.8777	0.491	4	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:3:1:1:	3:3:1:	C[5a,6]-3:B[5a]-4:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:F-1:F-1:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]FF)(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]FF)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,6]C[5a,6]C[6])(F)2{1|H<1>,1|N<2>,4|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	126.6660	0.000	1	126.6660	0.000	1	126.6660	0.000	1	126.8777	0.491	4	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:3:3:2:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:O[5a]-2:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[5a]2O[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a]S[5a])2(O[5a]C[5a,6a])	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[5a]2O[5a])(C[6]C[6]H){1|H<1>,2|S<2>,5|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a]S[5a])2(O[5a]C[5a,6a]){3|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|O<2>,4|C<3>}	133.3745	0.397	2	133.3745	0.157	2	133.3745	0.157	2	133.3745	0.157	2	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:3:3:3:	3:3:1:	C[5a,6,6a]-3:B[5a]-4:C[6]-3:	N[5a,6]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2N[5a])(C[6]C[6]H)	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[5a]C[6a]2N[5a])(C[6]C[6]H){1|H<1>,8|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6,6a]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,4|C<3>}	129.3272	0.822	6	129.3272	0.675	6	129.3272	0.675	6	129.3272	0.675	6	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:3:4:3:	3:3:1:	C[5a,6]-3:B[5a]-4:C[6]-3:	N[5a,6a]-3:N[5a,6]-3:C[5]-4:N-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6]C[5a,6a]C[6])(B[5a]N[5a,6a]C[5]N)(C[6]C[6]H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H)	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(B[5a]N[5a,6a]C[5]N)(C[6]C[6]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H){2|C<4>,4|C<3>,4|H<1>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	125.3550	0.000	1	125.3550	0.000	1	125.3550	0.000	1	125.3550	0.000	1	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	3:4:3:	3:3:4:4:	3:3:1:	C[5a,6]-3:B[5a]-4:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[5]-4:C-4:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]C[5]C)(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3)	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](C[5a,6]C[5a,5a]C[6])(B[5a]N[5a,5a]C[5]C)(C[6]C[6]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(CH3){2|C<4>,3|H<1>,5|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	126.5630	0.000	1	126.5630	0.000	1	126.5630	0.000	1	126.5630	0.000	1	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H){2|H<1>,7|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,4|C<3>}	126.9993	0.362	3	126.9993	0.131	3	126.5157	0.336	6	126.8396	1.014	7	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H){1|N<2>,2|H<1>,6|C<3>}	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{5|H<1>,8|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,4|C<3>}	126.0820	0.000	2	126.0320	0.007	3	126.5157	0.336	6	126.8396	1.014	7	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,5a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H)	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](B[5a]N[5a,5a]C[6a]2)(C[5a,6]C[5a,5a]C[6])(C[6]C[6]H){2|H<1>,2|N<2>,5|C<3>}	B[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{1|N<2>,5|H<1>,7|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,4|C<3>}	125.9320	0.000	1	126.0320	0.007	3	126.5157	0.336	6	126.8396	1.014	7	131.8564	12.559	52	131.9140	11.045	65
813	679	762	0:SP2_SP2_SP3	N[5a,6]	B[5a]	C[6]	4:3:3:	3:3:3:3:	3:3:1:	B[5a]-4:C[5a,6]-3:C[6]-3:	N[5a,6a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:H-1:	N[5a,6](B[5a]N[5a,6a]C[6a]2)(C[5a,6]C[5a,6a]C[6])(C[6]C[6]H)	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H)	N[5a,6](B[5a]N[5a,6a]C[6a]2)(C[5a,6]C[5a,6a]C[6])(C[6]C[6]H){1|B<3>,2|H<1>,6|C<3>}	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{1|H<1>,5|C<4>,8|C<3>}	C[6](N[5a,6]C[5a,6]B[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,4|C<3>}	128.7830	0.000	1	128.7830	0.000	1	128.7830	0.000	1	126.8396	1.014	7	131.8564	12.559	52	131.9140	11.045	65
813	679	762	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[6]	3:4:3:	3:2:2:1:	3:3:1:	C[5a,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:O[5a]-2:O[6]-2:F-1:	N[5a,6]-3:C[6,6a]-3:H-1:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]F)(C[6]C[6,6a]H)	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(O[6]C[6,6a])(F)	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6,6a]C[6,6a]C[6a])(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]F)(C[6]C[6,6a]H){1|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(O[6]C[6,6a])(F){1|H<1>,4|C<3>}	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6,6a]C[6,6a]C[6a])(H){1|F<1>,1|H<1>,2|O<2>,4|C<3>}	120.6935	0.124	2	120.6935	0.015	2	120.6935	0.015	2	120.6935	0.015	2	121.2320	1.566	7	121.2320	1.566	7
813	679	762	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[6]	3:4:3:	3:3:2:1:	3:3:4:	C[5a,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:N[6]-3:O[5a]-2:F-1:	N[5a,6]-3:C[6]-3:C-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]F)(C[6]C[6]C)	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(F)	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6]C[6]H)(CH3)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]F)(C[6]C[6]C){2|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(F){2|C<4>,5|C<3>}	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6]C[6]H)(CH3){1|C<4>,1|F<1>,1|N<3>,1|O<2>,2|C<3>}	122.3090	0.000	1	122.3090	0.000	1	122.3090	0.000	1	122.3090	0.000	1	121.2320	1.566	7	121.2320	1.566	7
813	679	762	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[6]	3:4:3:	3:3:2:2:	3:3:4:	C[5a,6a]-3:B[5a,6]-4:C[6]-3:	N[5a,6]-3:N[6]-3:O[5a]-2:O-2:	N[5a,6]-3:C[6]-3:C-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]O)(C[6]C[6]C)	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6])	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6]C[6]H)(CH3)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]O)(C[6]C[6]C){2|H<1>,4|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6]){2|C<4>,5|C<3>}	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6]C[6]H)(CH3){1|C<4>,1|N<3>,2|C<3>,2|O<2>}	120.0780	0.581	2	120.0780	0.338	2	120.0780	0.338	2	120.0780	0.338	2	121.2320	1.566	7	121.2320	1.566	7
813	679	762	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	C[6]	4:3:3:	3:2:3:2:	3:3:1:	B[5a,6]-4:C[5a,6a]-3:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6a]-3:O[6]-2:	N[5a,6]-3:C[6,6a]-3:H-1:	N[5a,6](B[5a,6]C[6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]H)	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[6]C[6,6a])	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6,6a]C[6,6a]C[6a])(H)	N[5a,6](B[5a,6]C[6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]H){1|H<1>,6|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(O[6]C[6,6a]){3|H<1>,6|C<3>}	C[6](N[5a,6]C[5a,6a]B[5a,6])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,2|O<2>,5|C<3>}	122.3860	1.406	2	122.3860	1.976	2	122.3860	1.976	2	122.3860	1.976	2	121.2320	1.566	7	121.2320	1.566	7
813	679	813	0:SP2_SP2_SP3	N[5a]	B[5a]	N[5a]	4:3:3:	3:3:3:3:	4:3:3:	B[5a]-4:N[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	B[5a]-4:N[5a]-3:C[5a]-3:	N[5a](B[5a]N[5a,5a]C[6a]2)(N[5a]B[5a]C[5a])(C[5a]C[5a,5a]H)	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2	N[5a](B[5a]N[5a,5a]C[6a]2)(N[5a]B[5a]C[5a])(C[5a]C[5a,5a]H)	N[5a](B[5a]N[5a,5a]C[6a]2)(N[5a]B[5a]C[5a])(C[5a]C[5a,5a]H){1|H<1>,1|N<3>,9|C<3>}	B[5a](N[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]2)2{1|B<4>,1|C<4>,5|H<1>,7|C<3>}	N[5a](B[5a]N[5a,5a]C[6a]2)(N[5a]B[5a]C[5a])(C[5a]C[5a,5a]H){1|H<1>,1|N<3>,9|C<3>}	126.8445	0.032	2	126.8445	0.001	2	126.8445	0.001	2	126.8445	0.001	2	126.8445	0.001	2	126.8445	0.001	2
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	3:4:2:	3:3:4:4:	3:4:3:	N[5,5a]-3:B[5a]-4:N[5]-2:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5,5a]-3:B[5a]-4:C[5]-3:	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5])	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H)	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5]){1|N<2>,1|P<4>,3|H<1>,6|C<4>}	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{2|C<3>,6|C<4>,8|H<1>}	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H){1|N<2>,1|P<4>,2|H<1>,6|C<4>}	118.9530	0.000	1	118.9530	0.000	1	118.9530	0.000	1	118.9530	0.000	1	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	3:4:3:	3:3:1:1:	3:3:3:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:F-1:F-1:	C[5a,6a]-3:N[5,5a]-3:C[5]-3:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C)	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2{1|C<4>,1|N<2>,4|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|F<1>}	112.2140	0.000	1	111.8175	0.314	2	111.8175	0.314	2	111.8175	0.314	2	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	3:4:3:	3:3:1:1:	3:3:3:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:F-1:F-1:	C[5a,6a]-3:N[5,5a]-3:C[5]-3:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C)	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2{1|N<2>,2|C<4>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|F<1>}	111.4210	0.000	1	111.8175	0.314	2	111.8175	0.314	2	111.8175	0.314	2	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	3:4:3:	3:3:4:4:	3:3:3:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C-4:C-4:	C[5a,6a]-3:N[5,5a]-3:C[5]-3:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5])	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(CH3)2	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]B[5a]C[5])(C[5]C[6a]C[5])	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5]){1|H<1>,5|C<3>}	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(CH3)2{1|H<1>,5|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]B[5a]C[5])(C[5]C[6a]C[5]){2|C<4>,2|H<1>,5|C<3>}	109.9557	0.494	4	109.9557	0.244	4	109.9557	0.244	4	109.9557	0.244	4	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	3:4:3:	3:3:4:4:	3:4:2:	N[5,5a]-3:B[5a]-4:C[5]-3:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5,5a]-3:B[5a]-4:N[5]-2:	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5])	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H){1|N<2>,1|P<4>,2|H<1>,6|C<4>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{1|C<3>,1|N<2>,6|C<4>,9|H<1>}	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5]){1|N<2>,1|P<4>,3|H<1>,6|C<4>}	116.6880	0.000	1	116.6880	0.000	1	116.6880	0.000	1	116.6880	0.000	1	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:2:	3:3:3:3:	4:3:3:	B[5a]-4:N[5,5a]-3:N[5]-2:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5])	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5]){1|N<2>,8|C<3>}	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){4|F<1>,8|C<3>}	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C){1|N<2>,7|C<3>}	114.3450	0.000	1	114.3450	0.000	1	114.3450	0.000	1	114.3450	0.000	1	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:3:	3:3:3:2:	3:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[6a]-3:O[5a]-2:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C)	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(O[5a]C[5a])	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C)	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(O[5a]C[5a]){1|C<4>,1|O<1>,4|F<1>,6|C<3>}	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	107.0230	0.000	1	107.0230	0.000	1	107.0230	0.000	1	107.0230	0.000	1	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:3:	3:3:3:3:	4:3:2:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	B[5a]-4:N[5,5a]-3:N[5]-2:	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C)	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5])	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C){1|N<2>,7|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){1|N<2>,4|F<1>,8|C<3>}	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5]){1|N<2>,8|C<3>}	115.4830	0.000	1	115.4830	0.000	1	115.4830	0.000	1	115.4830	0.000	1	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:3:	3:3:4:3:	4:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-3:N[5a]-4:C[6a]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]N[5a])(N[5a]B[5a]CH)(C[6a]C[6a]2)	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]N[5a])(N[5a]B[5a]CH)(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	113.5515	0.231	2	113.5515	0.053	2	113.5515	0.053	2	113.5515	0.053	2	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:3:	3:4:3:3:	4:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]CH)(N[5]C[5]N[5])(C[6a]C[6a]2)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,2|N<3>,3|H<1>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]CH)(N[5]C[5]N[5])(C[6a]C[6a]2){1|Co<4>,1|N<3>,4|H<1>,7|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,2|N<3>,3|H<1>,4|C<3>}	114.3690	0.238	2	114.3690	0.056	2	112.5014	1.047	10	112.5014	1.047	10	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:3:	3:4:3:3:	4:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]LiC)(N[5]C[5]N[5])(C[6a]C[6a]2)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Li<4>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]LiC)(N[5]C[5]N[5])(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Li<4>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.1435	0.392	4	112.1435	0.154	4	112.5014	1.047	10	112.5014	1.047	10	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:3:	3:4:3:3:	4:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<5>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<5>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.0495	0.042	2	111.9255	0.029	4	112.5014	1.047	10	112.5014	1.047	10	112.5247	6.410	23	112.5247	6.410	23
813	679	813	5:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5,5a]	4:3:3:	3:4:3:3:	4:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<6>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<6>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	111.8015	0.153	2	111.9255	0.029	4	112.5014	1.047	10	112.5014	1.047	10	112.5247	6.410	23	112.5247	6.410	23
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	3:4:3:	3:3:1:1:	3:3:4:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:F-1:F-1:	N[5,5a]-3:C[5]-3:C-4:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C)	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CH3)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2{1|C<4>,1|N<2>,4|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CH3){1|C<4>,2|C<3>,2|F<1>}	139.4840	0.000	1	139.6620	0.063	2	139.6620	0.063	2	139.6620	0.063	2	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	3:4:3:	3:3:1:1:	3:3:4:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:F-1:F-1:	N[5,5a]-3:C[5]-3:C-4:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C)	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CH3)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(F)2{1|N<2>,2|C<4>,3|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CH3){1|C<4>,2|C<3>,2|F<1>}	139.8400	0.000	1	139.6620	0.063	2	139.6620	0.063	2	139.6620	0.063	2	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	3:4:3:	3:3:4:4:	3:3:1:	N[5,5a]-3:B[5a]-4:C[5]-3:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]P)(H)	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H){1|N<2>,1|P<4>,2|H<1>,6|C<4>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{1|C<3>,1|N<2>,6|C<4>,9|H<1>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]P)(H){1|B<4>,1|N<3>,2|C<4>}	134.6120	0.000	1	134.6120	0.000	1	134.6120	0.000	1	134.6120	0.000	1	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	3:4:3:	3:3:4:4:	3:3:3:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C-4:C-4:	N[5,5a]-3:C[6a]-3:C[5]-3:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5])	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(CH3)2	C[5](N[5,5a]N[5,5a]B[5a])(C[6a]C[6a]2)(C[5]C[5]H)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5]){1|H<1>,5|C<3>}	B[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]N[5,5a]C[5])(CH3)2{1|H<1>,5|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[6a]C[6a]2)(C[5]C[5]H){2|C<4>,2|H<1>,5|C<3>}	142.9050	0.700	4	142.9050	0.490	4	142.9050	0.490	4	142.9050	0.490	4	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	4:3:3:	3:3:3:2:	3:3:4:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[6a]-3:O[5a]-2:	N[5,5a]-3:C[5]-3:C-4:	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C)	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(O[5a]C[5a])	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CC3)	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(O[5a]C[5a]){1|C<4>,1|O<1>,4|F<1>,6|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CC3){1|C<4>,1|O<2>,3|C<3>}	145.0980	0.000	1	145.0980	0.000	1	145.0980	0.000	1	145.0980	0.000	1	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	4:3:3:	3:3:3:3:	3:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5,5a]-3:C[5]-3:C-3:	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C)	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C){1|N<2>,7|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){1|N<2>,4|F<1>,8|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	136.5850	0.000	1	136.5850	0.000	1	136.5850	0.000	1	136.5850	0.000	1	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	4:3:3:	3:3:4:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-3:N[5a]-4:C[6a]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]N[5a])(N[5a]B[5a]CH)(C[6a]C[6a]2)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]N[5a])(N[5a]B[5a]CH)(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	138.0070	0.185	2	138.0070	0.034	2	138.0070	0.034	2	138.0070	0.034	2	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	4:3:3:	3:4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]CH)(N[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,2|N<3>,3|H<1>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]CH)(N[5]C[5]N[5])(C[6a]C[6a]2){1|Co<4>,1|N<3>,4|H<1>,7|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	136.6860	0.273	2	136.6860	0.074	2	138.8656	1.378	10	138.8656	1.378	10	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	4:3:3:	3:4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]LiC)(N[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Li<4>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]LiC)(N[5]C[5]N[5])(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	139.3815	0.340	4	139.3815	0.115	4	138.8656	1.378	10	138.8656	1.378	10	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	4:3:3:	3:4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<5>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	139.4095	0.142	2	139.4395	0.034	4	138.8656	1.378	10	138.8656	1.378	10	139.6147	6.617	21	139.6147	6.617	21
813	679	818	0:SP2_SP2_SP3	N[5,5a]	B[5a]	C[5]	4:3:3:	3:4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-4:N[5]-3:C[6a]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<6>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]MgC)(N[5]C[5]N[5])(C[6a]C[6a]2){1|N<3>,4|H<1>,7|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	139.4695	0.278	2	139.4395	0.034	4	138.8656	1.378	10	138.8656	1.378	10	139.6147	6.617	21	139.6147	6.617	21
813	679	818	5:SP2_SP2_SP3	N[5,6a]	B[5,6a]	C[5]	4:2:3:	3:3:4:2:	3:4:1:	B[5,6a]-4:N[6a]-2:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:N[5]-4:O-2:	N[5,6a]-3:C[5]-4:O-1:	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]CC)(OH)	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]CH)(O)	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O){2|C<3>,2|H<1>,3|C<4>}	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]CC)(OH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]CH)(O){1|O<2>,2|C<3>,2|C<4>}	115.1480	0.000	1	115.1480	0.000	1	116.1015	0.567	4	116.1015	0.567	4	116.1286	0.429	5	116.1286	0.429	5
813	679	818	5:SP2_SP2_SP3	N[5,6a]	B[5,6a]	C[5]	4:2:3:	3:3:4:2:	3:4:1:	B[5,6a]-4:N[6a]-2:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:N[5]-4:O-2:	N[5,6a]-3:C[5]-4:O-1:	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH)	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]CH)(O)	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O){1|C<4>,2|C<3>,4|H<1>}	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]CH)(O){1|O<2>,2|C<3>,2|H<1>}	115.9360	0.000	1	115.9360	0.000	1	116.1015	0.567	4	116.1015	0.567	4	116.1286	0.429	5	116.1286	0.429	5
813	679	818	5:SP2_SP2_SP3	N[5,6a]	B[5,6a]	C[5]	4:2:3:	3:3:4:2:	3:4:1:	B[5,6a]-4:N[6a]-2:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:N[5]-4:O-2:	N[5,6a]-3:C[5]-4:O-1:	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH)	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]HH)(O)	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O){1|C<4>,2|C<3>,4|H<1>}	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH){1|O<1>,3|C<3>,3|H<1>}	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]HH)(O){1|O<2>,2|C<3>,2|H<1>}	116.9240	0.000	1	116.6610	0.138	2	116.1015	0.567	4	116.1015	0.567	4	116.1286	0.429	5	116.1286	0.429	5
813	679	818	5:SP2_SP2_SP3	N[5,6a]	B[5,6a]	C[5]	4:2:3:	3:3:4:2:	3:4:1:	B[5,6a]-4:N[6a]-2:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:N[5]-4:O-2:	N[5,6a]-3:C[5]-4:O-1:	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH)	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]HH)(O)	N[5,6a](B[5,6a]C[6a,6a]N[5]O)(N[6a]C[6a])(C[5]C[5]O){2|C<3>,5|H<1>}	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH){1|O<1>,3|C<3>,3|H<1>}	C[5](N[5,6a]B[5,6a]N[6a])(C[5]N[5]HH)(O){1|O<2>,2|C<3>,2|H<1>}	116.3980	0.000	1	116.6610	0.138	2	116.1015	0.567	4	116.1015	0.567	4	116.1286	0.429	5	116.1286	0.429	5
813	679	818	5:SP2_SP2_SP3	N[5,6a]	B[5,6a]	C[5]	4:3:2:	3:3:3:2:	3:3:1:	B[5,6a]-4:C[5]-3:N[6a]-2:	C[6a,6a]-3:N[5,6]-3:N[5,6a]-3:O-2:	N[5,6a]-3:C[5,6]-3:O-1:	N[5,6a](B[5,6a]C[6a,6a]N[5,6]O)(C[5]C[5,6]O)(N[6a]C[6a])	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6]C[5,6]C[6])(N[5,6a]N[6a]C[5])(OH)	C[5](N[5,6a]B[5,6a]N[6a])(C[5,6]N[5,6]C[6])(O)	N[5,6a](B[5,6a]C[6a,6a]N[5,6]O)(C[5]C[5,6]O)(N[6a]C[6a]){1|H<1>,4|C<3>}	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6]C[5,6]C[6])(N[5,6a]N[6a]C[5])(OH){1|O<1>,2|H<1>,5|C<3>}	C[5](N[5,6a]B[5,6a]N[6a])(C[5,6]N[5,6]C[6])(O){1|H<1>,1|O<2>,4|C<3>}	116.2370	0.000	1	116.2370	0.000	1	116.2370	0.000	1	116.2370	0.000	1	116.1286	0.429	5	116.1286	0.429	5
813	679	914	6:SP2_SP2_SP3	N[5a,6]	B[5a,6]	N[6]	3:4:2:	3:2:3:1:	3:3:	C[5a,6a]-3:B[5a,6]-4:N[6]-2:	N[5a,6]-3:O[5a]-2:N[6]-3:F-1:	C[5a,6]-3:N[5a,6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a,6]O[5a]N[6]F)(N[6]C[5a,6])	B[5a,6](N[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(N[6]C[5a,6]S)(F)	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a,6]O[5a]N[6]F)(N[6]C[5a,6]){1|S<4>,5|C<3>}	B[5a,6](N[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(N[6]C[5a,6]S)(F){1|N<3>,3|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6]){1|F<1>,1|O<2>,2|N<3>,4|C<3>}	126.9090	0.000	1	126.9090	0.000	1	126.9090	0.000	1	126.9090	0.000	1	126.9090	0.000	1	126.9090	0.000	1
813	679	927	0:SP2_SP2_SP3	N[5a,6a]	B[5a]	B[6a]	3:4:3:	3:3:3:3:	3:3:4:	C[5a,6a]-3:B[5a]-4:B[6a]-3:	N[5a,6a]-3:N[5a,6]-3:C[6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[6a]2)(B[6a]C[6a]C)	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2	B[6a](N[5a,6a]C[5a,6a]B[5a])(C[6a]C[6a]H)(CH3)	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[6a]2)(B[6a]C[6a]C){2|H<1>,7|C<3>}	B[5a](N[5a,6a]C[5a,6a]B[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)2{1|H<1>,5|C<4>,8|C<3>}	B[6a](N[5a,6a]C[5a,6a]B[5a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<3>,4|C<3>}	129.5540	0.000	1	129.5540	0.000	1	129.5540	0.000	1	129.5540	0.000	1	129.5540	0.000	1	129.5540	0.000	1
813	679	930	0:SP2_SP2_SP3	N[5a]	B[5a]	C	3:4:3:	3:3:3:3:	3:4:1:	C[5a,6a]-3:B[5a]-4:C-3:	N[5a,6]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	127.7020	0.000	1	127.7020	0.000	1	127.8863	3.614	6	127.8863	3.614	6	129.4301	11.931	15	129.4301	11.931	15
813	679	930	0:SP2_SP2_SP3	N[5a]	B[5a]	C	3:4:3:	3:3:3:3:	3:4:1:	C[5a,6a]-3:B[5a]-4:C-3:	N[5a,6]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	131.5080	0.000	1	131.5080	0.000	1	127.8863	3.614	6	127.8863	3.614	6	129.4301	11.931	15	129.4301	11.931	15
813	679	930	0:SP2_SP2_SP3	N[5a]	B[5a]	C	3:4:3:	3:3:3:3:	3:4:1:	C[5a,6a]-3:B[5a]-4:C-3:	N[5a,6]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	127.0270	0.810	4	127.0270	0.656	4	127.8863	3.614	6	127.8863	3.614	6	129.4301	11.931	15	129.4301	11.931	15
813	679	930	0:SP2_SP2_SP3	N[5a]	B[5a]	C	4:2:3:	3:2:1:1:	3:3:1:	B[5a]-4:N[5a]-2:C-3:	N[5a]-3:O[5a]-2:F-1:F-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[5a]H)	B[5a](N[5a]N[5a]C)(O[5a]C[5a])(F)2	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[5a]H){1|C<3>}	B[5a](N[5a]N[5a]C)(O[5a]C[5a])(F)2{1|C<3>}	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	132.0677	3.643	3	132.0677	13.274	3	132.0677	13.274	3	130.4593	15.641	9	129.4301	11.931	15	129.4301	11.931	15
813	679	930	0:SP2_SP2_SP3	N[5a]	B[5a]	C	4:2:3:	3:2:1:1:	3:3:1:	B[5a]-4:N[5a]-2:C-3:	N[5a]-3:O[5a]-2:F-1:F-1:	N[5a]-3:C-3:H-1:	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CCH)	B[5a](N[5a]N[5a]C)(O[5a]C[5a])(F)2	C(N[5a]B[5a]N[5a])(CCH)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CCH){1|C<3>}	B[5a](N[5a]N[5a]C)(O[5a]C[5a])(F)2{1|C<3>}	C(N[5a]B[5a]N[5a])(CCH)(H)	131.4400	0.242	2	131.4400	0.058	2	131.4400	0.058	2	130.4593	15.641	9	129.4301	11.931	15	129.4301	11.931	15
813	679	930	0:SP2_SP2_SP3	N[5a]	B[5a]	C	4:2:3:	3:2:1:1:	3:3:1:	B[5a]-4:N[5a]-2:C-3:	N[5a]-3:O[5a]-2:F-1:F-1:	N[5a]-3:C[6a]-3:H-1:	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[6a]H)	B[5a](N[5a]N[5a]C)(O[5a]C[5a])(F)2	C(N[5a]B[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[6a]H){1|C<3>}	B[5a](N[5a]N[5a]C)(O[5a]C[5a])(F)2{1|C<3>}	C(N[5a]B[5a]N[5a])(C[6a]C[6a]2)(H)	128.7628	5.077	4	128.7628	25.774	4	128.7628	25.774	4	130.4593	15.641	9	129.4301	11.931	15	129.4301	11.931	15
813	679	941	0:SP2_SP2_SP3	N[5a]	B[5a]	N	4:3:2:	3:3:1:1:	3:3:	B[5a]-4:C[5a]-3:N-2:	N[5a,6a]-3:N[5a]-3:F-1:F-1:	N[5a]-3:C[6a]-3:	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a])	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2	N(N[5a]B[5a]C[5a])(C[6a]C[6a]2)	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)(F)2{1|C<2>,3|C<3>}	N(N[5a]B[5a]C[5a])(C[6a]C[6a]2)	133.5103	2.351	3	133.5103	5.526	3	133.5103	5.526	3	133.5103	5.526	3	126.8259	46.310	7	126.8259	46.310	7
813	679	941	0:SP2_SP2_SP3	N[5a]	B[5a]	N	4:4:2:	3:3:3:3:	3:1:	B[5a]-4:B[5a]-4:N-2:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-1:	N[5a](B[5a]N[5,5a]C[6a]2)2(NN)	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	N(N[5a]B[5a]2)(N)	N[5a](B[5a]N[5,5a]C[6a]2)2(NN){1|N<2>,9|C<3>}	B[5a](N[5,5a]N[5,5a]C[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){1|N<2>,4|F<1>,8|C<3>}	N(N[5a]B[5a]2)(N)	124.5200	0.000	1	124.5200	0.000	1	123.4595	2.249	2	123.4595	2.249	2	126.8259	46.310	7	126.8259	46.310	7
813	679	941	0:SP2_SP2_SP3	N[5a]	B[5a]	N	4:4:2:	3:3:3:3:	3:1:	B[5a]-4:B[5a]-4:N-2:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-1:	N[5a](B[5a]N[5,5a]C[6a]2)2(NN)	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	N(N[5a]B[5a]2)(N)	N[5a](B[5a]N[5,5a]C[6a]2)2(NN){1|N<2>,9|C<3>}	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){4|F<1>,8|C<3>}	N(N[5a]B[5a]2)(N)	122.3990	0.000	1	122.3990	0.000	1	123.4595	2.249	2	123.4595	2.249	2	126.8259	46.310	7	126.8259	46.310	7
813	679	941	0:SP2_SP2_SP3	N[5a]	B[5a]	N	4:4:2:	3:3:4:4:	3:1:	B[5a]-4:B[5a]-4:N-2:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5a]-3:N-1:	N[5a](B[5a]N[5,5a]C[6]2)2(NN)	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	N(N[5a]B[5a]2)(N)	N[5a](B[5a]N[5,5a]C[6]2)2(NN){1|C<3>,1|N<2>,4|H<1>,8|C<4>}	B[5a](N[5,5a]N[5,5a]C[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{1|C<3>,1|N<2>,6|C<4>,9|H<1>}	N(N[5a]B[5a]2)(N)	117.0730	0.000	1	117.0730	0.000	1	120.1655	19.127	2	120.1655	19.127	2	126.8259	46.310	7	126.8259	46.310	7
813	679	941	0:SP2_SP2_SP3	N[5a]	B[5a]	N	4:4:2:	3:3:4:4:	3:1:	B[5a]-4:B[5a]-4:N-2:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5a]-3:N-1:	N[5a](B[5a]N[5,5a]C[6]2)2(NN)	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	N(N[5a]B[5a]2)(N)	N[5a](B[5a]N[5,5a]C[6]2)2(NN){1|C<3>,1|N<2>,4|H<1>,8|C<4>}	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{2|C<3>,6|C<4>,8|H<1>}	N(N[5a]B[5a]2)(N)	123.2580	0.000	1	123.2580	0.000	1	120.1655	19.127	2	120.1655	19.127	2	126.8259	46.310	7	126.8259	46.310	7
813	679	951	0:SP2_SP-NON_SP3	N[5a]	B[5a]	H	3:4:1:	3:3:4:4:	3:	C[5a]-3:B[5a]-4:H-1:	N[5a,6a]-3:N[5a]-3:C-4:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]CC)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2	H(N[5a]B[5a]C[5a])	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]CC)(H){1|N<2>,3|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2{1|H<1>,3|C<3>}	H(N[5a]B[5a]C[5a])	122.2265	0.190	2	122.2265	0.036	2	122.2265	0.036	2	122.2265	0.036	2	122.4314	0.072	5	122.4314	0.072	5
813	679	951	0:SP2_SP-NON_SP3	N[5a]	B[5a]	H	4:3:1:	3:3:3:3:	3:	B[5a]-4:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](B[5a]N[5a,6a]C[6a]2)(C[5a]C[5a,6a]C[6a])(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(N[5a]C[5a]H)	H(N[5a]B[5a]C[5a])	N[5a](B[5a]N[5a,6a]C[6a]2)(C[5a]C[5a,6a]C[6a])(H){8|C<3>}	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(N[5a]C[5a]H){5|H<1>,7|C<3>}	H(N[5a]B[5a]C[5a])	122.5680	0.236	3	122.5680	0.056	3	122.5680	0.056	3	122.5680	0.056	3	122.4314	0.072	5	122.4314	0.072	5
813	679	960	0:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5]	3:4:2:	3:3:4:4:	3:3:	N[5,5a]-3:B[5a]-4:N[5]-2:	N[5,5a]-3:N[5a]-3:C[6]-4:C[6]-4:	N[5,5a]-3:C[5]-3:	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5])	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]P)	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5]){1|N<2>,1|P<4>,3|H<1>,6|C<4>}	B[5a](N[5,5a]N[5,5a]N[5])(N[5a]B[5a]N)(C[6]C[6]2H)2{2|C<3>,6|C<4>,8|H<1>}	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]P){1|B<4>,1|H<1>,1|N<3>,2|C<4>}	129.6390	0.000	1	129.6390	0.000	1	129.6390	0.000	1	129.6390	0.000	1	133.8435	9.743	4	133.8435	9.743	4
813	679	960	0:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5]	3:4:2:	3:4:4:2:	3:3:	C[5,5a]-3:B[5a]-4:N[5]-2:	N[5,5a]-3:C[6]-4:C[6]-4:O[5a]-2:	N[5,5a]-3:N[5,5a]-3:	N[5,5a](C[5,5a]C[5,5a]C[5a])(B[5a]O[5a]C[6]2)(N[5]N[5,5a])	B[5a](N[5,5a]C[5,5a]N[5])(C[6]C[6]2H)2(O[5a]C[5a])	N[5](N[5,5a]C[5,5a]B[5a])2	N[5,5a](C[5,5a]C[5,5a]C[5a])(B[5a]O[5a]C[6]2)(N[5]N[5,5a]){1|B<4>,1|C<3>,1|O<2>,2|H<1>,4|C<4>}	B[5a](N[5,5a]C[5,5a]N[5])(C[6]C[6]2H)2(O[5a]C[5a]){1|C<3>,1|N<3>,1|O<2>,4|C<4>,8|H<1>}	N[5](N[5,5a]C[5,5a]B[5a])2{2|C<3>,2|O<2>,4|C<4>}	136.2050	0.358	2	136.2050	0.128	2	136.2050	0.128	2	136.2050	0.128	2	133.8435	9.743	4	133.8435	9.743	4
813	679	960	0:SP2_SP2_SP3	N[5,5a]	B[5a]	N[5]	4:3:2:	3:3:3:3:	3:3:	B[5a]-4:N[5,5a]-3:N[5]-2:	N[5,5a]-3:C[6a]-3:C[6a]-3:N[5a]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5])	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N)	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]C)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5]){1|N<2>,8|C<3>}	B[5a](N[5,5a]N[5,5a]N[5])(C[6a]C[6a]2)2(N[5a]B[5a]N){4|F<1>,8|C<3>}	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]C){1|B<4>,1|N<3>,3|C<3>}	133.3250	0.000	1	133.3250	0.000	1	133.3250	0.000	1	133.3250	0.000	1	133.8435	9.743	4	133.8435	9.743	4
813	681	727	5:SP2_SP2_SP2	N[5a,5a,6]	Se[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:Se[5a,5a]-3:	N[5a,5a,6]-3:N[5a]-3:N[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(Se[5a,5a]N[5a]2)	Se[5a,5a](N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]C[6a])2	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])2(Se[5a,5a]N[5a]2){3|C<3>,4|H<1>}	Se[5a,5a](N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]C[6a])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H){1|H<1>,1|N<3>,3|C<3>}	118.7830	0.000	1	118.7830	0.000	1	118.7830	0.000	1	118.7830	0.000	1	118.7830	0.000	1	117.4845	3.372	2
813	681	727	5:SP2_SP2_SP2	N[5a]	Se[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	Se[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a,6]-3:N[5a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](Se[5a,5a]N[5a,5a,6]N[5a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	Se[5a,5a](N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]C[6a])2	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]Se[5a,5a]C[6a])(H)	N[5a](Se[5a,5a]N[5a,5a,6]N[5a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,6|C<3>}	Se[5a,5a](N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]C[6a])2{2|H<1>,6|C<3>}	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]Se[5a,5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	117.4845	3.372	2
813	686	727	0:SP2_SP2_SPD5	N[5a]	Ge[4,5]	C[5a]	5:3:3:	3:2:2:3:3:	3:3:1:	Ge[4,5]-5:C[5a]-3:C[5a]-3:	N[5a]-3:O[4]-2:O[4]-2:N[5]-3:N[5]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](Ge[4,5]N[5]2O[4]2)(C[5a]C[5a]H)2	Ge[4,5](N[5a]C[5a]2)(O[4]Ge[4,5])2(N[5]C[5]C)2	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H)	N[5a](Ge[4,5]N[5]2O[4]2)(C[5a]C[5a]H)2{1|Ge<5>,2|C<3>,2|C<4>,2|H<1>}	Ge[4,5](N[5a]C[5a]2)(O[4]Ge[4,5])2(N[5]C[5]C)2{2|H<1>,3|N<3>,4|C<3>}	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>,2|O<2>}	126.6920	1.749	2	126.6920	3.060	2	126.6920	3.060	2	126.6920	3.060	2	126.6920	3.060	2	126.6920	3.060	2
813	722	727	0:SP2_SP2_SPD5	N[5,5a]	Si[4,5,5]	C[5a]	5:3:3:	3:3:2:4:4:	3:3:1:	Si[4,5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:N[5,5]-3:O[5]-2:C[4]-4:C[4]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	Si[4,5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(O[5]C[5,6a])(C[4]C[4]HH)2	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H)	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,2|C<3>,7|H<1>}	Si[4,5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(O[5]C[5,6a])(C[4]C[4]HH)2{4|C<3>,4|H<1>}	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|C<4>}	135.3638	0.405	4	135.3638	0.164	4	135.3638	0.164	4	135.3638	0.164	4	135.3638	0.164	4	135.3035	5.536	10
813	722	727	0:SP2_SP2_SPD5	N[5a]	Si[4,4]	C[5a]	5:3:2:	5:3:3:3:1:	3:3:4:	Si[4,4]-5:C[5a]-3:N[5a]-2:	Si[4,4]-5:N[4,5]-3:N[4,5]-3:N[5a]-3:Cl-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](Si[4,4]Si[4,4]N[4,5]2Cl)(C[5a]C[5a]C)(N[5a]C[5a])	Si[4,4](Si[4,4]N[4,5]2N[5a]Cl)(N[4,5]N[4,5]C[5])2(N[5a]C[5a]N[5a])(Cl)	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3)	N[5a](Si[4,4]Si[4,4]N[4,5]2Cl)(C[5a]C[5a]C)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>,3|N<3>}	Si[4,4](Si[4,4]N[4,5]2N[5a]Cl)(N[4,5]N[4,5]C[5])2(N[5a]C[5a]N[5a])(Cl){1|N<2>,3|C<4>,7|C<3>}	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3){1|Cl<1>,1|Si<5>,1|C<4>,2|N<3>}	131.3820	0.000	2	131.3820	0.000	2	131.3820	0.000	2	131.3820	0.000	2	135.2633	9.861	6	135.3035	5.536	10
813	722	727	0:SP2_SP2_SPD5	N[5a]	Si[4,4]	C[5a]	5:3:2:	5:3:3:3:3:	3:3:4:	Si[4,4]-5:C[5a]-3:N[5a]-2:	Si[4,4]-5:N[4,5]-3:N[4,5]-3:N[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](Si[4,4]Si[4,4]N[4,5]2N[5a])(C[5a]C[5a]C)(N[5a]C[5a])	Si[4,4](Si[4,4]N[4,5]2N[5a]2)(N[4,5]N[4,5]C[5])2(N[5a]C[5a]N[5a])2	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3)	N[5a](Si[4,4]Si[4,4]N[4,5]2N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>,4|N<3>}	Si[4,4](Si[4,4]N[4,5]2N[5a]2)(N[4,5]N[4,5]C[5])2(N[5a]C[5a]N[5a])2{10|C<3>,2|N<2>,4|C<4>}	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3){1|Si<5>,1|C<4>,3|N<3>}	137.2040	1.171	4	137.2040	1.371	4	137.2040	1.371	4	137.2040	1.371	4	135.2633	9.861	6	135.3035	5.536	10
813	722	727	5:SP2_SP2_SPD5	N[5,5a]	Si[4,5,5]	C[5,5a]	5:3:3:	3:3:2:4:4:	3:3:3:	Si[4,5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:N[5,5]-3:O[5]-2:C[4]-4:C[4]-4:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	Si[4,5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(O[5]C[5,6a])(C[4]C[4]HH)2	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,2|C<3>,7|H<1>}	Si[4,5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(O[5]C[5,6a])(C[4]C[4]HH)2{4|C<3>,4|H<1>}	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	116.7357	0.151	4	116.7357	0.023	4	116.7357	0.023	4	116.7357	0.023	4	116.7357	0.023	4	116.7357	0.023	4
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	139.3230	0.000	1	139.3230	0.000	1	141.8250	6.336	3	141.8250	6.336	3	141.8250	6.336	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]O)	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|H<1>,1|O<1>,2|O<2>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]O){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O){1|O<2>,2|H<1>,4|C<3>}	144.3570	0.000	1	144.3570	0.000	1	141.8250	6.336	3	141.8250	6.336	3	141.8250	6.336	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5]){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	141.7950	0.000	1	141.7950	0.000	1	141.8250	6.336	3	141.8250	6.336	3	141.8250	6.336	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:2:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:S[5a]-2:N-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a]){1|O<2>,2|C<3>}	138.2870	0.000	1	138.2870	0.000	1	138.2870	0.000	1	138.2870	0.000	1	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,2|C<3>,4|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,5|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	138.3830	0.000	2	138.2167	0.083	3	137.7434	1.480	5	137.7434	1.480	5	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,5|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,5|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	137.8840	0.000	1	138.2167	0.083	3	137.7434	1.480	5	137.7434	1.480	5	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|S<4>,3|C<3>,3|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,5|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S)(H){1|C<4>,3|C<3>}	138.4610	0.000	1	138.4610	0.000	1	137.7434	1.480	5	137.7434	1.480	5	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]P[5])(C[5a]C[5a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]P[5])(C[5a]C[5a]H){1|C<4>,1|O<1>,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>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	135.6060	0.000	1	135.6060	0.000	1	137.7434	1.480	5	137.7434	1.480	5	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[6a]-3:N[5a]-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,4|C<3>}	141.0290	0.000	1	141.0290	0.000	1	141.0290	0.000	1	141.0290	0.000	1	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a]){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	137.4190	0.000	1	137.4190	0.000	1	138.3523	0.654	3	138.3523	0.654	3	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|S<2>,2|H<1>,4|C<3>}	138.8190	0.027	2	138.8190	0.001	2	138.3523	0.654	3	138.3523	0.654	3	138.3090	1.804	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	138.1160	0.000	1	138.2407	0.612	3	138.2407	0.612	3	138.2407	0.612	3	138.2407	0.612	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	139.0780	0.000	1	138.2407	0.612	3	138.2407	0.612	3	138.2407	0.612	3	138.2407	0.612	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){3|H<1>,6|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,5|C<3>}	137.5280	0.000	1	138.2407	0.612	3	138.2407	0.612	3	138.2407	0.612	3	138.2407	0.612	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2){1|C<4>,1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	137.4990	0.000	1	137.4990	0.000	1	137.4990	0.000	1	137.4990	0.000	1	137.4990	0.000	1	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C)	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>,4|C<4>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|N<3>}	136.9000	0.000	1	136.9000	0.000	1	136.9000	0.000	1	136.9000	0.000	1	141.0621	7.885	12	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|S<2>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H){5|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	139.4600	0.000	1	139.4600	0.000	1	139.4600	0.000	1	141.4405	6.784	11	141.0621	7.885	12	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Mn)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Mn<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Mn){1|H<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	142.8260	0.000	1	142.8260	0.000	1	142.8229	1.056	8	141.4405	6.784	11	141.0621	7.885	12	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Re)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Re<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Re){1|H<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	142.6140	0.175	3	142.6140	0.031	3	142.8229	1.056	8	141.4405	6.784	11	141.0621	7.885	12	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Ru)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Ru<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Ru){1|H<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	142.9787	1.539	4	142.9787	2.367	4	142.8229	1.056	8	141.4405	6.784	11	141.0621	7.885	12	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5])	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5])	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	136.9010	0.163	2	136.9010	0.026	2	136.9010	0.026	2	141.4405	6.784	11	141.0621	7.885	12	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a,5a]-3:C[5a,6]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6]-3:C[6]-4:	N[5a,5a]-3:C[5a]-3:Br-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	C[5a,6](N[5a,5a]C[5a,5a]C[5a])(C[5a,6]S[5a]C[6])(C[6]C[6]HH)	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,5a]C[5a,5a]C[5a])(C[5a,6]S[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br){1|C<4>,1|S<2>,3|C<3>}	140.2710	0.000	1	140.2710	0.000	1	140.2710	0.000	1	140.2710	0.000	1	140.2710	0.000	1	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a,6]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6]){2|Cl<1>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){2|Cl<1>,2|H<1>,4|C<3>}	136.1150	0.000	1	136.1150	0.000	1	136.1150	0.000	1	136.1150	0.000	1	136.1150	0.000	1	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(N[5a,5a]N[5a]2)	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(N[5a,5a]N[5a]2){1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	148.7190	0.000	1	148.2555	0.430	2	148.2555	0.430	2	148.2555	0.430	2	145.1652	6.580	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(N[5a,5a]N[5a]2)	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(N[5a,5a]N[5a]2){1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|C<3>,2|N<2>,2|N<3>}	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]){3|C<3>,3|N<2>}	147.7920	0.000	1	148.2555	0.430	2	148.2555	0.430	2	148.2555	0.430	2	145.1652	6.580	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	145.1155	2.815	2	145.4796	2.190	5	145.4796	2.190	5	144.3926	4.988	8	145.1652	6.580	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	145.7223	0.445	3	145.4796	2.190	5	145.4796	2.190	5	144.3926	4.988	8	145.1652	6.580	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a]){3|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	139.9660	0.000	1	139.9660	0.000	1	139.9660	0.000	1	144.3926	4.988	8	145.1652	6.580	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	N[5a,5a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	143.8885	0.377	2	143.8885	0.142	2	143.8885	0.142	2	144.3926	4.988	8	145.1652	6.580	10	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:S-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S){1|N<2>,3|C<3>}	135.6810	0.000	1	135.6810	0.000	1	135.6810	0.000	1	135.6810	0.000	1	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:C-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO){1|N<2>,3|C<3>}	146.8440	0.000	1	146.8440	0.000	1	146.8440	0.000	1	146.8440	0.000	1	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:Br-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|Br<1>,1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br){1|S<2>,4|C<3>}	139.8090	0.000	1	139.8090	0.000	1	139.8090	0.000	1	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<3>,2|C<3>}	141.9550	0.000	1	141.9550	0.000	1	140.1376	6.028	10	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	144.4160	0.000	1	144.3210	0.018	2	140.1376	6.028	10	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|N<3>,2|C<3>}	144.2260	0.000	1	144.3210	0.018	2	140.1376	6.028	10	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,3|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H){2|N<2>,3|C<3>}	138.7290	0.188	2	138.7290	0.035	2	140.1376	6.028	10	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,3|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	138.5310	0.567	2	138.5310	0.322	2	140.1376	6.028	10	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(H){1|S<2>,4|C<3>}	138.7530	0.587	3	138.7530	0.345	3	140.1376	6.028	10	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	136.6617	0.654	3	136.6617	0.428	3	136.6617	0.428	3	139.3693	6.400	14	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN){1|N<3>,3|C<3>}	138.5430	0.000	1	138.5430	0.000	1	138.5430	0.000	1	140.1439	2.906	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:S-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|S<2>,3|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC){5|C<3>}	136.9440	0.000	1	136.9440	0.000	1	138.5550	5.191	2	140.1439	2.906	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:S-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC){1|S<2>,4|C<3>}	140.1660	0.000	1	140.1660	0.000	1	138.5550	5.191	2	140.1439	2.906	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	140.4040	0.000	1	141.0996	0.743	5	141.0996	0.743	5	140.1439	2.906	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,4|C<3>}	141.2735	0.889	4	141.0996	0.743	5	141.0996	0.743	5	140.1439	2.906	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F){1|F<1>,1|O<2>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	143.1120	0.000	1	141.7710	2.024	3	141.7710	2.024	3	141.8925	4.524	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F){2|F<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	141.1005	1.162	2	141.7710	2.024	3	141.7710	2.024	3	141.8925	4.524	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F){2|F<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	140.4980	0.000	1	140.4980	0.000	1	142.3310	6.720	2	141.8925	4.524	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	144.1640	0.000	1	144.1640	0.000	1	142.3310	6.720	2	141.8925	4.524	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	141.1240	0.000	1	141.1240	0.000	1	139.9970	2.540	2	141.8925	4.524	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|S<2>,2|H<1>,4|C<3>}	138.8700	0.000	1	138.8700	0.000	1	139.9970	2.540	2	141.8925	4.524	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH){1|N<3>,4|C<3>}	145.1710	0.000	1	145.1710	0.000	1	145.1710	0.000	1	141.8925	4.524	8	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH){1|N<2>,2|C<3>}	138.9480	0.078	2	138.9480	0.006	2	138.9602	0.278	5	138.9602	0.278	5	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH){1|S<2>,4|C<3>}	138.9683	0.743	3	138.9683	0.553	3	138.9602	0.278	5	138.9602	0.278	5	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[3]-4:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[3]C[3]2H)(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[3]C[3]2H)(N[5a]N[5a]){1|S<2>,2|C<3>,4|H<1>}	139.7555	0.172	2	139.7555	0.030	2	139.7555	0.030	2	139.7555	0.030	2	140.1102	6.350	39	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:N[5]-2:	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5,5a](N[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5a]C[5])(N[5]C[5])	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5,5a](N[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5a]C[5])(N[5]C[5]){1|H<1>,5|C<3>}	142.1120	0.000	1	142.1120	0.000	1	142.1120	0.000	1	142.1120	0.000	1	142.1120	0.000	1	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	140.7320	0.000	1	140.7320	0.000	1	140.7320	0.000	1	139.4416	4.313	7	139.4416	4.313	7	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2){1|N<3>,1|O<2>,4|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	141.8890	0.000	1	141.9485	0.007	2	141.9485	0.007	2	139.4416	4.313	7	139.4416	4.313	7	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2){2|O<2>,4|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	142.0080	0.000	1	141.9485	0.007	2	141.9485	0.007	2	139.4416	4.313	7	139.4416	4.313	7	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6]-3:C-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O){1|C<4>,1|S<2>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	137.5580	0.533	3	137.5580	0.284	3	137.5580	0.284	3	139.4416	4.313	7	139.4416	4.313	7	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|Br<1>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	138.7880	0.000	1	138.7880	0.000	1	138.7880	0.000	1	139.4416	4.313	7	139.4416	4.313	7	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	139.1670	0.000	1	139.1670	0.000	1	139.1670	0.000	1	140.2702	23.534	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2{1|N<3>,3|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	143.1270	0.000	1	143.1270	0.000	1	144.3935	3.208	2	140.2702	23.534	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|C<3>,2|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	145.6600	0.000	1	145.6600	0.000	1	144.3935	3.208	2	140.2702	23.534	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2{4|C<4>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O){1|C<4>,1|O<1>,2|C<3>}	140.5840	0.000	1	140.5840	0.000	1	136.6985	30.194	2	140.2702	23.534	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2{1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|O<1>,3|C<3>}	132.8130	0.000	1	132.8130	0.000	1	136.6985	30.194	2	140.2702	23.534	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N){4|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|H<1>}	143.2070	0.000	1	143.2070	0.000	1	143.2070	0.000	1	143.2070	0.000	1	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3){1|C<3>,1|H<1>,1|N<2>}	139.7140	0.000	1	139.7140	0.000	1	138.6234	0.425	5	138.6234	0.425	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	138.4763	0.113	3	138.4763	0.013	3	138.6234	0.425	5	138.6234	0.425	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>}	137.9740	0.000	1	137.9740	0.000	1	138.6234	0.425	5	138.6234	0.425	5	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NN)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,2|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NN){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	145.2390	0.238	3	145.2390	0.057	3	145.2390	0.057	3	145.2390	0.057	3	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	139.9520	0.000	1	139.9520	0.000	1	139.1827	0.304	4	140.3578	5.262	13	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	138.9263	0.249	3	138.9263	0.062	3	139.1827	0.304	4	140.3578	5.262	13	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|S<2>,3|H<1>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	139.2787	0.911	6	139.2787	0.830	6	139.2787	0.830	6	140.3578	5.262	13	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<2>}	145.3470	0.000	1	145.3470	0.000	1	145.3470	0.000	1	140.3578	5.262	13	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N){2|H<1>,2|N<3>}	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](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<3>}	143.4510	1.245	2	143.4510	1.549	2	143.4510	1.549	2	140.3578	5.262	13	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH){1|C<2>,1|N<3>,4|C<3>}	136.2040	0.000	1	136.2040	0.000	1	136.2040	0.000	1	143.2398	23.577	4	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO)	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO){3|C<3>}	147.2690	0.000	1	147.2690	0.000	1	147.2690	0.000	1	143.2398	23.577	4	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]N)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]N)2{1|N<3>,3|H<1>}	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](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|N<3>}	144.7430	0.689	2	144.7430	0.474	2	144.7430	0.474	2	143.2398	23.577	4	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2{1|P<4>,3|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH){1|H<1>,3|C<3>}	138.8280	0.000	1	138.8280	0.000	1	138.8280	0.000	1	141.0510	50.979	3	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a]C[5a]C[6a])(N[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](C[5a]C[5a]C[6a])(N[5a,5a]C[5a]2)(C[5a]C[5a]C){2|C<3>,2|H<1>,2|O<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	135.2870	0.000	1	135.2870	0.000	1	135.2870	0.000	1	141.0510	50.979	3	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)2{1|C<3>,2|H<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O){1|C<4>,4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	149.0380	0.000	1	149.0380	0.000	1	149.0380	0.000	1	141.0510	50.979	3	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])(CH3)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	138.1735	1.662	2	138.1735	2.764	2	138.1735	2.764	2	138.1735	2.764	2	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(CH3)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(CH3)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)2{2|C<4>,2|O<1>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(CH3){1|C<4>,1|O<1>,2|C<3>}	142.3830	0.000	1	142.3830	0.000	1	142.3830	0.000	1	142.3830	0.000	1	140.8888	12.975	37	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	130.8845	0.532	6	130.9303	0.221	9	130.9303	0.221	9	130.9303	0.221	9	130.4992	7.513	11	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	131.0220	0.397	3	130.9303	0.221	9	130.9303	0.221	9	130.9303	0.221	9	130.4992	7.513	11	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H)	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>,2|N<3>}	134.2230	0.000	1	134.2230	0.000	1	134.2230	0.000	1	134.2230	0.000	1	130.4992	7.513	11	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S)	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|S<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	122.8950	0.000	1	122.8950	0.000	1	122.8950	0.000	1	122.8950	0.000	1	130.4992	7.513	11	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>,2|N<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	133.1557	0.281	3	133.1557	0.079	3	133.1557	0.079	3	133.1557	0.079	3	133.1557	0.079	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C){1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|N<2>}	C[5a](N[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,1|N<3>}	133.2920	0.000	1	133.2920	0.000	1	133.2920	0.000	1	133.2920	0.000	1	131.5894	1.453	18	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	131.8730	0.000	1	131.8730	0.000	1	131.8730	0.000	1	131.5288	0.066	13	131.5894	1.453	18	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	131.5002	0.245	12	131.5002	0.060	12	131.5002	0.060	12	131.5288	0.066	13	131.5894	1.453	18	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,6|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	129.1315	0.087	2	129.1315	0.008	2	129.1315	0.008	2	131.3605	6.919	4	131.5894	1.453	18	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(C[5a]N[5a]C){1|Ni<4>,1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	133.5895	0.936	2	133.5895	0.875	2	133.5895	0.875	2	131.3605	6.919	4	131.5894	1.453	18	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a]){1|N<2>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a]){1|N<3>,2|C<3>,3|N<2>}	133.8500	1.494	3	133.8500	2.233	3	133.8500	2.233	3	133.8500	2.233	3	133.8500	2.233	3	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:2:	3:3:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]2)(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](N[5a]C[5a,5a]N[5a])(N[5a]N[5a])2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]2)(N[5a]C[5a]){2|N<2>,4|N<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>}	C[5a](N[5a]C[5a,5a]N[5a])(N[5a]N[5a])2{1|H<1>,3|C<3>}	130.1670	0.000	1	130.1670	0.000	1	130.1670	0.000	1	130.1670	0.000	1	130.1670	0.000	1	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]N[5a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]N[5a])2{1|H<1>,3|C<3>}	128.9380	0.000	1	128.9380	0.000	1	128.9380	0.000	1	130.2730	3.564	2	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(N[5a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<2>,4|C<3>}	131.6080	0.000	1	131.6080	0.000	1	131.6080	0.000	1	130.2730	3.564	2	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	127.7590	0.000	1	127.7590	0.000	1	130.7066	5.086	5	129.9213	5.190	7	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|H<1>,1|I<1>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	130.9090	2.834	2	131.4435	3.162	4	130.7066	5.086	5	129.9213	5.190	7	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	132.3720	0.000	1	131.4435	3.162	4	130.7066	5.086	5	129.9213	5.190	7	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	131.5840	0.000	1	131.4435	3.162	4	130.7066	5.086	5	129.9213	5.190	7	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>,3|N<3>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	127.9740	0.000	1	127.9740	0.000	1	127.9580	0.001	2	129.9213	5.190	7	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a]){1|N<2>,4|C<3>}	127.9420	0.000	1	127.9420	0.000	1	127.9580	0.001	2	129.9213	5.190	7	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(N[5a]N[5a]){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	129.3330	0.000	1	129.3330	0.000	1	129.3330	0.000	1	129.3330	0.000	1	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	123.9750	0.000	1	123.9750	0.000	1	123.9750	0.000	1	123.9750	0.000	1	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a]){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	125.6480	0.832	4	125.9766	1.517	8	125.9766	1.517	8	126.2717	1.824	11	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a]){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	126.3053	1.600	4	125.9766	1.517	8	125.9766	1.517	8	126.2717	1.824	11	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|S<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	127.0587	1.592	3	127.0587	2.535	3	127.0587	2.535	3	126.2717	1.824	11	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a,6a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]2)(C[5a]N[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a,6a]C[5a]){1|N<3>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]2)(C[5a]N[5a]H){1|H<1>,1|S<4>,6|C<3>}	124.9390	1.287	2	124.9390	1.656	2	124.9390	1.656	2	127.3454	31.875	5	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C){1|N<3>,1|O<1>,3|C<3>}	126.4050	0.000	1	126.4050	0.000	1	126.4050	0.000	1	127.3454	31.875	5	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C){1|H<1>,6|C<3>}	123.2640	0.000	1	123.2640	0.000	1	130.2220	96.828	2	127.3454	31.875	5	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[5a]Ir)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[5a]Ir){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|Ir<6>,1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]H){1|H<1>,4|C<3>}	137.1800	0.000	1	137.1800	0.000	1	130.2220	96.828	2	127.3454	31.875	5	127.7414	10.300	27	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<3>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<2>,2|H<1>,3|C<3>}	124.2515	0.702	2	124.2515	0.493	2	127.2742	12.426	4	127.1196	5.634	8	126.2909	5.136	14	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<2>,2|C<3>,3|H<1>}	130.2970	0.486	2	130.2970	0.237	2	127.2742	12.426	4	127.1196	5.634	8	126.2909	5.136	14	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|O<1>,1|S<2>,2|C<3>,3|H<1>}	126.9650	0.810	4	126.9650	0.656	4	126.9650	0.656	4	127.1196	5.634	8	126.2909	5.136	14	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,2|N<3>,7|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>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){2|H<1>,5|C<3>}	123.0140	0.000	1	123.0140	0.000	1	123.0140	0.000	1	125.1860	2.903	6	126.2909	5.136	14	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H){1|B<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,2|C<3>,3|H<1>}	125.7330	1.203	2	125.7330	1.448	2	125.7330	1.448	2	125.1860	2.903	6	126.2909	5.136	14	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C){1|N<2>,2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,3|C<3>,3|H<1>}	124.0430	0.000	1	124.0430	0.000	1	124.0430	0.000	1	125.1860	2.903	6	126.2909	5.136	14	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	126.2965	1.995	2	126.2965	3.979	2	126.2965	3.979	2	125.1860	2.903	6	126.2909	5.136	14	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N[5a]-2:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|N<2>,2|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2{1|C<3>,1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NN){1|N<3>,2|N<2>}	128.6640	0.000	1	128.6640	0.000	1	130.9778	2.643	4	130.9778	2.643	4	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N[5a]-2:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2{1|H<1>,3|N<2>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(NN){2|N<2>}	131.7490	0.629	3	131.7490	0.396	3	130.9778	2.643	4	130.9778	2.643	4	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|N<2>,2|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2{1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NHH){1|N<3>,2|N<2>}	128.4650	0.000	1	128.4650	0.000	1	128.4650	0.000	1	128.4650	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){3|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|S<2>}	131.2310	0.000	1	131.2310	0.000	1	131.2310	0.000	1	131.2310	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a]){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){2|C<3>,2|N<2>}	129.2240	0.000	1	129.2240	0.000	1	129.2240	0.000	1	127.3713	1.977	4	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:O[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,1|O<2>}	126.0240	0.000	1	126.0240	0.000	1	126.0240	0.000	1	127.3713	1.977	4	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){4|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,1|S<2>}	127.1185	0.746	2	127.1185	0.557	2	127.1185	0.557	2	127.3713	1.977	4	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N[5a]-2:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a]){1|N<2>,3|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])2{1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	127.7410	0.000	2	127.7410	0.000	2	127.7410	0.000	2	127.7410	0.000	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	130.2230	0.191	2	130.3420	0.180	4	130.3420	0.180	4	129.0314	4.641	11	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	130.4610	0.668	2	130.3420	0.180	4	130.3420	0.180	4	129.0314	4.641	11	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O){1|N<2>,2|C<3>}	124.4930	0.000	1	124.4930	0.000	1	124.4930	0.000	1	129.0314	4.641	11	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	127.3590	0.000	1	127.3590	0.000	1	128.9140	3.664	6	129.0314	4.641	11	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a]){1|Fe<10>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	128.6337	1.856	3	128.5737	2.312	4	128.9140	3.664	6	129.0314	4.641	11	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a]){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>,2|N<2>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	128.3940	0.000	1	128.5737	2.312	4	128.9140	3.664	6	129.0314	4.641	11	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]N[5a]){3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|N<2>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|S<2>}	131.8300	0.000	1	131.8300	0.000	1	128.9140	3.664	6	129.0314	4.641	11	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]Mn)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(NMnC)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|Mn<6>,2|N<2>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]Mn)(N[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(NMnC){1|N<2>,1|N<3>}	129.1700	0.000	1	129.1700	0.000	1	129.1700	0.000	1	129.1700	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]N[5a])(N[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	127.9910	0.000	1	127.9910	0.000	1	127.9910	0.000	1	127.7376	0.400	7	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	128.0010	0.000	1	128.0010	0.000	1	128.0010	0.000	1	127.7376	0.400	7	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:O[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	128.2520	0.000	1	128.2520	0.000	1	128.1820	0.010	2	127.7376	0.400	7	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:O[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	128.1120	0.000	1	128.1120	0.000	1	128.1820	0.010	2	127.7376	0.400	7	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	126.4330	0.000	1	126.4330	0.000	1	126.4330	0.000	1	127.7376	0.400	7	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|N<2>,2|N<3>}	127.6870	0.390	2	127.6870	0.152	2	127.6870	0.152	2	127.7376	0.400	7	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a]){1|H<1>,2|N<2>,2|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<2>,2|N<3>}	128.2000	0.000	1	128.2000	0.000	1	128.2000	0.000	1	128.2000	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3){1|C<3>,1|N<2>}	130.8795	0.033	2	130.8795	0.001	2	131.2690	0.456	3	131.2690	0.456	3	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH){1|C<3>,1|N<2>}	132.0480	0.000	1	132.0480	0.000	1	131.2690	0.456	3	131.2690	0.456	3	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<3>}	127.6320	0.000	1	127.6320	0.000	1	127.6320	0.000	1	127.6320	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,4|C<3>}	132.0610	0.000	1	132.0610	0.000	1	132.0610	0.000	1	132.0610	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){4|C<3>}	129.3110	0.047	2	129.3110	0.002	2	129.3110	0.002	2	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Zn<5>,1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	129.0010	0.000	1	129.0010	0.000	1	128.0213	2.448	3	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	128.8460	0.000	1	128.8460	0.000	1	128.0213	2.448	3	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]O[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](N[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,2|N<3>,2|O<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	126.2170	0.000	1	126.2170	0.000	1	128.0213	2.448	3	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:I-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]I)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]I)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(I)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]I)(N[5a]C[5a]){1|C<3>,1|I<1>,1|S<2>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]I){1|H<1>,1|I<1>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(I){1|H<1>,2|C<3>}	127.9800	0.000	1	127.9800	0.000	1	127.9800	0.000	1	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	128.8170	0.557	2	128.8170	0.310	2	128.3827	0.417	4	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|N<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|C<3>,2|N<3>}	128.2530	0.000	1	128.2530	0.000	1	128.3827	0.417	4	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	127.6440	0.000	1	127.6440	0.000	1	128.3827	0.417	4	128.4197	0.935	10	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a,6a]2)(C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN)	N[5a](C[5a]C[5a,6a]2)(C[5a]C[5a]C)(N[5a]N[5a]){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a]N[5a]){1|C<2>,1|N<2>,2|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN){4|C<3>}	128.6570	0.000	1	128.6570	0.000	1	128.6570	0.000	1	130.1530	4.476	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	131.6490	0.000	1	131.6490	0.000	1	131.6490	0.000	1	130.1530	4.476	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]N)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2	N[5a](C[5a]C[5a]2)(C[5a]C[5a]N)(N[5a]C[5a]){1|N<2>,5|N<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2{2|C<3>,2|N<3>}	131.3010	0.000	1	131.3010	0.000	1	131.3010	0.000	1	131.3010	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)2(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)2(N[5a]C[5a]2){2|N<2>,3|H<1>}	127.6875	0.541	2	127.6875	0.293	2	127.6875	0.293	2	127.6875	0.293	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:N[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2{1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(N[5a]N[5a]){2|N<2>,4|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|N<2>}	127.7660	0.972	2	127.7660	0.944	2	127.7660	0.944	2	127.0760	1.900	3	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|N<2>,1|S<2>,2|H<1>}	125.6960	0.000	1	125.6960	0.000	1	125.6960	0.000	1	127.0760	1.900	3	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3){1|N<2>,1|S<2>,2|C<3>}	129.5640	0.000	1	129.5640	0.000	1	129.5640	0.000	1	129.5640	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|S<2>}	127.5710	0.000	1	127.5710	0.000	1	126.3358	0.903	5	126.3358	0.903	5	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)2{2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<2>,1|S<2>,2|H<1>}	126.0270	0.754	4	126.0270	0.569	4	126.3358	0.903	5	126.3358	0.903	5	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	123.9405	0.375	2	123.9405	0.141	2	123.9405	0.141	2	126.5254	1.794	19	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|N<2>,3|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	126.0030	0.000	1	126.8371	1.147	16	126.8295	1.076	17	126.5254	1.794	19	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	127.4228	1.165	6	126.8371	1.147	16	126.8295	1.076	17	126.5254	1.794	19	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	127.0685	1.569	2	126.8371	1.147	16	126.8295	1.076	17	126.5254	1.794	19	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	126.3881	0.783	7	126.8371	1.147	16	126.8295	1.076	17	126.5254	1.794	19	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	126.7070	0.000	1	126.7070	0.000	1	126.8295	1.076	17	126.5254	1.794	19	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<3>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	129.1580	0.871	2	129.1580	0.759	2	129.1580	0.759	2	129.1580	0.759	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	124.4087	1.797	3	124.4087	3.229	3	124.4087	3.229	3	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|S<2>,3|C<3>}	123.8107	0.735	4	123.8107	0.541	4	123.8107	0.541	4	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2{1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]2)(O[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	125.8855	2.662	2	125.8855	7.088	2	125.7202	2.471	4	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2{1|C<2>,1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	125.5550	0.465	2	125.5550	0.216	2	125.7202	2.471	4	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	127.0970	0.000	1	127.1450	1.261	16	127.0942	1.156	18	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	126.3748	1.025	6	127.1450	1.261	16	127.0942	1.156	18	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	126.9045	1.951	2	127.1450	1.261	16	127.0942	1.156	18	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	127.8807	0.630	7	127.1450	1.261	16	127.0942	1.156	18	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	126.2610	0.000	1	126.2610	0.000	1	127.0942	1.156	18	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|S<2>,2|C<3>}	127.1150	0.000	1	127.1150	0.000	1	127.0942	1.156	18	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]2)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,5|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]2)(N[5a]C[5a]){1|H<1>,1|N<2>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]2)(H){1|N<2>,1|N<3>,3|C<3>}	123.2150	0.000	1	123.2150	0.000	1	123.2150	0.000	1	126.0754	3.150	30	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]2)(N[5a]C[5a]){1|Br<1>,1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	128.2080	0.000	1	128.2080	0.000	1	128.2080	0.000	1	128.4665	0.134	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]2)(N[5a]C[5a]){1|N<2>,1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]2)(N[5a]C[5a]){1|H<1>,1|N<2>,5|C<3>}	128.7250	0.000	1	128.7250	0.000	1	128.7250	0.000	1	128.4665	0.134	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:N[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H){1|B<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H){1|N<3>,3|C<3>}	128.1045	0.491	2	128.1045	0.242	2	128.1045	0.242	2	127.4477	1.167	6	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|Br<1>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<2>,3|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){2|C<3>,2|H<1>}	126.3620	0.000	1	126.3620	0.000	1	126.3330	0.002	2	127.4477	1.167	6	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]2){1|N<2>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){2|C<3>,2|H<1>}	126.3040	0.000	1	126.3040	0.000	1	126.3330	0.002	2	127.4477	1.167	6	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)2{1|N<2>,3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|S<2>,2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>}	127.9055	1.351	2	127.9055	1.826	2	127.9055	1.826	2	127.4477	1.167	6	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]2){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2){6|C<3>}	124.4290	0.000	1	124.4290	0.000	1	124.4290	0.000	1	124.6645	0.111	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2){6|C<3>}	124.9000	0.000	1	124.9000	0.000	1	124.9000	0.000	1	124.6645	0.111	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>,2|N<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>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|N<3>}	125.5230	0.000	1	125.5230	0.000	1	125.5230	0.000	1	125.5230	0.000	1	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	124.0375	1.750	2	124.0375	3.063	2	124.0377	1.531	3	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C){1|N<3>,1|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O){1|N<3>,3|C<3>}	124.0380	0.000	1	124.0380	0.000	1	124.0377	1.531	3	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C){2|Br<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2){2|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br){1|H<1>,3|C<3>}	123.9750	0.000	1	123.9750	0.000	1	123.9750	0.000	1	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,2|Cl<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(N[5a]C[5a]2){2|Cl<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl){1|Br<1>,3|C<3>}	126.4215	0.800	2	126.4215	0.640	2	125.6783	1.977	3	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2){1|Cl<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl){1|Br<1>,3|C<3>}	124.1920	0.000	1	124.1920	0.000	1	125.6783	1.977	3	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|Br<1>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,2|C<3>}	126.9250	0.000	1	126.9250	0.000	1	126.8765	0.005	2	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]2){1|N<2>,3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,2|C<3>}	126.8280	0.000	1	126.8280	0.000	1	126.8765	0.005	2	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>,2|N<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>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<3>}	126.4560	0.000	1	126.4560	0.000	1	125.8713	0.569	3	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	126.1380	0.000	1	126.1380	0.000	1	125.8713	0.569	3	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|C<3>}	125.0200	0.000	1	125.0200	0.000	1	125.8713	0.569	3	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2{1|B<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	127.8495	0.298	2	127.8495	0.089	2	125.7975	5.750	4	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2{1|B<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|C<3>}	123.7455	0.564	2	123.7455	0.318	2	125.7975	5.750	4	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]O)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]O){1|Cu<5>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(N[5a]C[5a]2){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,1|O<2>,2|C<3>}	125.9800	0.665	2	125.9800	0.442	2	125.5885	0.778	10	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	125.4906	0.940	8	125.4906	0.883	8	125.5885	0.778	10	125.5217	1.835	26	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:O-2:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]O)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(OCu)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]O){1|Cu<5>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(N[5a]C[5a]2){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(OCu){1|C<3>,1|N<3>,2|H<1>}	124.8750	0.239	2	124.8750	0.057	2	124.8750	0.057	2	124.8750	0.057	2	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,2|N<3>,7|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>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	128.5140	0.000	1	128.5140	0.000	1	128.5140	0.000	1	126.5087	2.134	9	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C){1|N<2>,2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a]){1|H<1>,8|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	128.1400	0.000	1	128.1400	0.000	1	128.1400	0.000	1	126.5087	2.134	9	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C){1|H<1>,6|C<3>}	125.4350	0.000	1	125.4350	0.000	1	125.4350	0.000	1	126.5087	2.134	9	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)2{1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	126.0905	1.056	2	126.0905	1.115	2	126.0815	1.629	6	126.5087	2.134	9	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C){2|Br<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2){2|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){2|Br<1>,2|C<3>}	127.3500	0.000	1	127.3500	0.000	1	126.0815	1.629	6	126.5087	2.134	9	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,2|Cl<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(N[5a]C[5a]2){2|Cl<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O){2|Cl<1>,2|C<3>}	124.7800	0.546	2	124.7800	0.298	2	126.0815	1.629	6	126.5087	2.134	9	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2){1|Cl<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO){2|Cl<1>,2|C<3>}	127.3980	0.000	1	127.3980	0.000	1	126.0815	1.629	6	126.5087	2.134	9	127.1220	4.342	160	132.2344	45.528	362
813	727	727	0:SP3_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6a]-3:B[5a,5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]C[6a]O[5a]2)(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,5a]B[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a](N[5a,5a]B[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]C[6a]O[5a]2)(C[5a]C[6a]N[5a]){1|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]B[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[5a](N[5a,5a]B[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|O<2>,2|H<1>,5|C<3>}	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	124.2108	73.831	5
813	727	727	0:SP3_SP2_SP2	N[5a,5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH){1|C<2>,1|N<3>,4|C<3>}	135.8730	0.000	1	135.8730	0.000	1	135.8730	0.000	1	135.8730	0.000	1	135.8730	0.000	1	124.2108	73.831	5
813	727	727	0:SP3_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a,6]-3:N[5a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)	C[5a,6](N[5a,6]N[5a,6]C[5a])(C[5a,6]C[6,6]N[5a])(N[5a]N[5a]C)	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O){1|C<3>,1|H<1>,1|O<1>,2|N<2>,3|C<4>}	C[5a,6](N[5a,6]N[5a,6]C[5a])(C[5a,6]C[6,6]N[5a])(N[5a]N[5a]C){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	129.2560	0.000	1	129.2560	0.000	1	129.2560	0.000	1	129.2560	0.000	1	129.2560	0.000	1	124.2108	73.831	5
813	727	727	0:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|N<3>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,3|C<3>}	123.8220	0.000	1	123.8220	0.000	1	123.8220	0.000	1	123.8220	0.000	1	120.2025	26.202	2	124.2108	73.831	5
813	727	727	0:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|N<3>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|N<3>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	120.2025	26.202	2	124.2108	73.831	5
813	727	727	5:SP2_SP2_SP2	N[5,5,5a]	C[5,5a]	C[5,5a]	3:3:5:	3:3:4:	3:3:4:	C[5,5a]-3:C[5,5a]-3:In[5,5]-5:	N[5,5,5a]-3:C[5a]-3:P[5]-4:	N[5,5,5a]-3:C[5a]-3:P[5]-4:	N[5,5,5a](C[5,5a]C[5a]P[5])2(In[5,5]N[5]2Cl2)	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC)	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC)	N[5,5,5a](C[5,5a]C[5a]P[5])2(In[5,5]N[5]2Cl2){2|C<3>,2|H<1>,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){2|Cl<1>,1|C<3>,1|H<1>,1|N<3>,1|P<4>}	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>}	108.3110	0.433	3	108.3110	0.188	3	108.3110	0.188	3	108.3110	0.188	3	109.2860	1.879	5	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5,5a]	C[5,5a]	C[5,5a]	5:3:3:	3:3:3:	3:3:3:	In[5,5]-5:C[5,5a]-3:C[5,5a]-3:	N[5,5,5a]-3:C[5,6]-3:C[5a]-3:	N[5,5,5a]-3:C[5,6]-3:C[5a]-3:	N[5,5,5a](In[5,5]N[5,6]2ClIr)(C[5,5a]C[5,6]C[5a])2	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H)	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H)	N[5,5,5a](In[5,5]N[5,6]2ClIr)(C[5,5a]C[5,6]C[5a])2{2|H<1>,4|C<3>}	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H){1|Cl<1>,1|Ir<5>,1|N<3>,2|H<1>,3|C<3>}	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H){1|Cl<1>,1|Ir<5>,1|N<3>,2|H<1>,3|C<3>}	110.7485	0.100	2	110.7485	0.010	2	110.7485	0.010	2	110.7485	0.010	2	109.2860	1.879	5	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	3:4:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,6]-4:C[5a,6]-3:	N[5,5a,6]-3:C[5,6a]-3:C[5a]-3:	N[5,5a,6]-3:C[5a]-3:C[6]-3:	N[5,5a,6](C[5,5a]C[5,6a]C[5a])(C[5,6]C[5,6a]C[6]H)(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]C[5a,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]C[5,5a]C[5,6])(C[5a]C[5a]B)(C[6]C[6]H)	N[5,5a,6](C[5,5a]C[5,6a]C[5a])(C[5,6]C[5,6a]C[6]H)(C[5a,6]C[5a]C[6]){1|B<3>,3|C<3>,4|H<1>}	C[5,5a](N[5,5a,6]C[5a,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]H){1|B<3>,1|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5,5a,6]C[5,5a]C[5,6])(C[5a]C[5a]B)(C[6]C[6]H){1|C<4>,2|C<3>,3|H<1>}	113.3000	0.000	1	113.3000	0.000	1	113.3000	0.000	1	113.3000	0.000	1	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	Ga[5,3x6]-4:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]C[6])	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|H<1>,8|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]C[6]){2|H<1>,2|N<3>,5|C<3>}	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){3|N<3>,5|C<3>}	110.9140	0.000	1	110.9140	0.000	1	110.9140	0.000	1	110.9140	0.000	1	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]C)	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|C<4>,7|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|O<3>,2|N<3>,3|C<3>}	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<3>,3|N<3>,4|C<3>}	111.6160	0.000	1	111.6160	0.000	1	109.9080	5.835	2	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|C<4>,1|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|O<3>,2|C<4>,2|N<3>,3|C<3>}	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<3>,3|N<3>,4|C<3>}	108.2000	0.000	1	108.2000	0.000	1	109.9080	5.835	2	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2C)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2C)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,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]H){1|C<4>,1|H<1>,3|N<3>,4|C<3>}	109.1125	0.093	4	109.1125	0.009	4	109.4381	0.346	22	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2C[6a])(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2C[6a])(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,9|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|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]H){1|H<1>,3|N<3>,5|C<3>}	108.9265	0.029	2	108.9265	0.001	2	109.4381	0.346	22	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2F)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2F)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|F<1>,2|H<1>,2|N<3>,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]H){1|F<1>,1|H<1>,3|N<3>,4|C<3>}	109.1230	0.099	2	109.1230	0.010	2	109.4381	0.346	22	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|O<2>,2|H<1>,2|N<3>,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]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	109.5511	0.747	10	109.5511	0.558	10	109.4381	0.346	22	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	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[5,5a,6](Ge[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|H<1>,1|N<3>,7|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>,3|N<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>}	109.8948	0.186	4	109.8948	0.035	4	109.4381	0.346	22	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	P[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2C[6a])(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2C[6a])(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,9|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	105.9200	0.000	1	105.9200	0.000	1	106.2433	0.072	4	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	P[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2C[6a])(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2C[6a])(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,9|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	106.3510	0.194	3	106.3510	0.038	3	106.2433	0.072	4	109.0153	1.836	28	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	6:3:3:	3:3:3:	3:3:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	C[5,5a]-3:N[5,5a,6]-3:C[5a,6a]-3:	N[5,5a,6]-3:C[5a,6a]-3:N[6]-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	C[5,5a](C[5,5a]N[5,5a,6]C[5a,6a])(N[5,5a,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	C[5,5a](C[5,5a]N[5,5a,6]C[5a,6a])(N[5,5a,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,2|N<3>,2|O<2>,5|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	110.7995	0.071	2	110.7995	0.005	2	110.7995	0.005	2	110.7995	0.005	2	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|F<1>,2|H<1>,2|N<3>,3|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|F<1>,3|N<3>,4|C<3>}	107.8840	0.020	2	107.8840	0.000	2	108.3089	0.150	7	108.3089	0.150	7	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5,5a]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<2>,3|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	108.4788	0.314	5	108.4788	0.099	5	108.3089	0.150	7	108.3089	0.150	7	109.1385	2.151	39	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6]	C[5a,6]	C[5,5a]	4:3:3:	3:3:3:	3:3:3:	Ga[5,3x6]-4:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C[6])	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|H<1>,8|C<3>}	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C[6]){1|H<1>,3|N<3>,6|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|N<3>,5|C<3>}	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6a]	C[5,5a]	C[5,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[5]-3:	N[5,5a,6a]-3:C[6a]-3:O[5]-2:	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5])	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]O[5])	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(O[5]C[5])	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5]){2|H<1>,4|C<3>}	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]O[5]){1|H<1>,6|C<3>}	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(O[5]C[5]){1|H<1>,4|C<3>}	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	114.0925	2.694	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6a]	C[5,5a]	C[5,6a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[5]-3:	N[5,5a,6a]-3:C[5,6]-4:C[6a]-3:	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a])	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[6a])	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[5,6]C[5]C[6]2)(C[6a]C[6a]H)	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a]){2|H<1>,6|C<3>}	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[6a]){1|H<1>,8|C<3>}	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[5,6]C[5]C[6]2)(C[6a]C[6a]H){3|H<1>,6|C<3>}	115.2530	0.000	1	115.2530	0.000	1	115.2530	0.000	1	115.2530	0.000	1	114.0925	2.694	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[5]-3:	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a])	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[6a])	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a]){2|H<1>,6|C<3>}	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[6a]){1|H<1>,8|C<3>}	114.5060	0.000	1	114.5060	0.000	1	115.7900	3.297	2	115.7900	3.297	2	115.7900	3.297	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a,6a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[5]-3:	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5])	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]O[5])	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5]){2|H<1>,4|C<3>}	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]O[5]){1|H<1>,6|C<3>}	117.0740	0.000	1	117.0740	0.000	1	115.7900	3.297	2	115.7900	3.297	2	115.7900	3.297	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5,5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[5,6a]-3:	N[5,5a]-3:C[5,5a]-3:C[5,6]-4:	N[5,5a](C[5,5a,6a]C[5a,6a]C[5,6a])(C[5,5a]C[5,5a]C[5,6])(C[5]C[5]HH)	C[5,5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[5,6a]C[6a]C[5])	C[5,5a](N[5,5a]C[5,5a,6a]C[5])(C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)	N[5,5a](C[5,5a,6a]C[5a,6a]C[5,6a])(C[5,5a]C[5,5a]C[5,6])(C[5]C[5]HH){2|C<3>,2|H<1>,4|C<4>}	C[5,5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[5,6a]C[6a]C[5]){1|C<3>,2|C<4>,6|H<1>}	C[5,5a](N[5,5a]C[5,5a,6a]C[5])(C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C){2|C<3>,3|C<4>,7|H<1>}	105.9700	0.000	2	105.9700	0.000	2	105.9700	0.000	2	105.9700	0.000	2	105.9700	0.000	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5,5a,6a]-3:C[5a,6]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[5,6a]-3:	N[5,5a]-3:C[5a,6]-3:C[6]-4:	N[5,5a](C[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6]C[5a,6]C[6])(C[5]C[5]CH)	C[5,5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5,5a]C[5a,6]C[5])(C[5,6a]C[6a]C[5])	C[5a,6](N[5,5a]C[5,5a,6a]C[5])(C[5a,6]C[5a,6a]C[6])(C[6]C[6]HH)	N[5,5a](C[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6]C[5a,6]C[6])(C[5]C[5]CH){1|C<4>,3|C<3>,4|H<1>}	C[5,5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5,5a]C[5a,6]C[5])(C[5,6a]C[6a]C[5]){1|C<4>,3|C<3>,5|H<1>}	C[5a,6](N[5,5a]C[5,5a,6a]C[5])(C[5a,6]C[5a,6a]C[6])(C[6]C[6]HH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	107.7475	0.055	4	107.7475	0.003	4	107.3803	0.325	6	107.3803	0.325	6	107.3803	0.325	6	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5,5a,6a]-3:C[5a,6]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[5,6a]-3:	N[5,5a]-3:C[5a,6]-3:C[6]-4:	N[5,5a](C[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6]C[5a,6]C[6])(C[5]C[5]HH)	C[5,5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5,5a]C[5a,6]C[5])(C[5,6a]C[6a]C[5])	C[5a,6](N[5,5a]C[5,5a,6a]C[5])(C[5a,6]C[5a,6a]C[6])(C[6]C[6]HH)	N[5,5a](C[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6]C[5a,6]C[6])(C[5]C[5]HH){2|C<3>,2|C<4>,4|H<1>}	C[5,5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5,5a]C[5a,6]C[5])(C[5,6a]C[6a]C[5]){1|C<3>,2|C<4>,6|H<1>}	C[5a,6](N[5,5a]C[5,5a,6a]C[5])(C[5a,6]C[5a,6a]C[6])(C[6]C[6]HH){2|C<3>,2|C<4>,6|H<1>}	106.6460	0.000	2	106.6460	0.000	2	107.3803	0.325	6	107.3803	0.325	6	107.3803	0.325	6	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5,5a]	3:3:4:	3:3:4:	3:3:4:	C[5,5a]-3:C[5,5a]-3:C[5]-4:	N[5,5a]-3:C[5,5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5,5a]C[5,5a]C[5])(C[5,5a]C[5a]C[5])(C[5]C[6a]S[5]H)	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5,5a]C[5a]C[5])(C[5]O[5]HH)	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]S[5]HH)	N[5,5a](C[5,5a]C[5,5a]C[5])(C[5,5a]C[5a]C[5])(C[5]C[6a]S[5]H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5,5a]C[5a]C[5])(C[5]O[5]HH){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]S[5]HH){1|C<3>,1|H<1>,2|C<4>}	106.8000	0.000	1	106.8000	0.000	1	106.8000	0.000	1	106.8000	0.000	1	106.8000	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5,6a]	3:3:3:	3:3:4:	3:3:3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]HH)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|S<4>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]HH){1|H<1>,1|S<4>,4|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,5|H<1>}	110.9730	0.000	1	110.9730	0.000	1	110.9730	0.000	1	111.6820	1.005	2	111.6820	1.005	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]H)	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){3|H<1>,6|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]H){8|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,5|C<3>}	112.3910	0.000	1	112.3910	0.000	1	112.3910	0.000	1	111.6820	1.005	2	111.6820	1.005	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:N[5,5a]-3:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O){1|H<1>,1|N<3>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a]){1|N<3>,1|O<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	109.9120	0.000	1	109.9120	0.000	1	109.9120	0.000	1	109.9120	0.000	1	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[6a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){1|P<4>,3|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[6a]C[5]H){1|H<1>,1|O<1>,1|P<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	109.0150	0.000	1	109.0150	0.000	1	109.0150	0.000	1	109.0150	0.000	1	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[3x5]O)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[3x5]O[5]H)(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[3x5]O){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[3x5]O[5]H)(C[5a]C[5a,6a]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	109.4990	0.000	1	109.4990	0.000	1	109.4295	0.010	2	109.4295	0.010	2	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[5,5]O)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]O)(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[5,5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]O)(C[5a]C[5a,6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	109.3600	0.000	1	109.3600	0.000	1	109.4295	0.010	2	109.4295	0.010	2	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CH){1|H<1>,4|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	106.4230	0.000	1	106.4230	0.000	1	106.4230	0.000	1	106.4230	0.000	1	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH){1|H<1>,5|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a]){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){4|C<3>,4|H<1>}	109.1110	0.000	1	109.1110	0.000	1	109.1110	0.000	1	109.1110	0.000	1	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:2:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	N[5,5a]-3:C[5,5]-4:N[5a]-2:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]N[5a])(C[5]C[5,5]CH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]N[5a])(C[5]C[5,5]CH){2|C<3>,2|O<2>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]H)(N[5a]C[5a,6a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	107.3540	0.000	1	107.3540	0.000	1	107.3405	0.000	2	107.3405	0.000	2	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:2:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	N[5,5a]-3:C[5,5]-4:N[5a]-2:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]N[5a])(C[5]C[5,5]HH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]N[5]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]N[5a])(C[5]C[5,5]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]N[5]H)(N[5a]C[5a,6a]){2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	107.3270	0.000	1	107.3270	0.000	1	107.3405	0.000	2	107.3405	0.000	2	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C){2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,3|C<4>,4|H<1>}	109.6235	0.199	2	109.6235	0.039	2	109.6235	0.039	2	109.8283	0.146	3	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,6]-4:N[5,5a]-3:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH)	C[5,5a](C[5,6]C[5,6]C[6,6]C)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH){2|C<3>,3|C<4>,3|H<1>}	C[5,5a](C[5,6]C[5,6]C[6,6]C)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,5|H<1>}	110.2380	0.000	1	110.2380	0.000	1	110.2380	0.000	1	109.8283	0.146	3	108.8624	1.551	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:2:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:N[5a]-3:N-2:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N)	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NN)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<2>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N){1|H<1>,2|N<2>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NN){1|C<3>,1|N<3>}	108.3130	0.000	1	108.3130	0.000	1	108.3130	0.000	1	108.3130	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:2:	3:2:3:	3:3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:N[5a]-3:N-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]H)	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]H){1|H<1>,2|N<3>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	107.1880	0.000	1	107.1880	0.000	1	107.8365	0.263	6	107.8365	0.263	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:2:	3:2:3:	3:3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:N[5a]-3:N-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N)	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<3>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N){1|H<1>,2|N<3>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	107.8710	0.366	3	107.9662	0.203	5	107.8365	0.263	6	107.8365	0.263	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:2:	3:2:3:	3:3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:N[5a]-3:N-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N)	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N){1|N<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	108.1090	0.690	2	107.9662	0.203	5	107.8365	0.263	6	107.8365	0.263	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:2:2:	3:2:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:O[5]-2:N[5a]-2:	N[5,5a]-3:S[5a]-2:N-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N)	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a]){1|N<2>,2|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a]){1|O<2>,2|C<3>}	112.6050	0.000	1	112.6050	0.000	1	112.6050	0.000	1	112.6050	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(N[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H)	N[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]O)(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(N[5a]C[5a]){1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	107.2340	0.034	2	107.2340	0.001	2	107.2340	0.001	2	107.2340	0.001	2	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5,5a]-3:C[5]-3:C[5a]-3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5a,6]-3:N[5,5a]-3:N-3:	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<3>,3|C<4>}	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,4|C<4>}	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>}	108.8390	0.000	1	108.6025	0.112	2	108.6025	0.112	2	110.4240	10.010	3	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5,5a]-3:C[5]-3:C[5a]-3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5a,6]-3:N[5,5a]-3:N-3:	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<4>,3|C<3>}	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	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>}	108.3660	0.000	1	108.6025	0.112	2	108.6025	0.112	2	110.4240	10.010	3	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-3:	N[5,6]-3:N[5,5a]-3:S[5a]-2:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,5a]N[5,6]S[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6]N)	C[5,5a](N[5,6]C[5,6,6]C[5,6])(N[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(C[6a]C[6a]2)	N[5,5a](C[5,5a]N[5,6]S[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6]N){2|C<4>,3|C<3>}	C[5,5a](N[5,6]C[5,6,6]C[5,6])(N[5,5a]C[5a]C[5])(S[5a]C[5a]){1|N<3>,2|C<3>,4|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(C[6a]C[6a]2){2|H<1>,2|N<3>,5|C<3>}	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	110.4240	10.010	3	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	109.5560	0.000	1	109.5560	0.000	1	109.8175	0.137	2	109.9632	0.150	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	110.0790	0.000	1	110.0790	0.000	1	109.8175	0.137	2	109.9632	0.150	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]O)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]O){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a]){2|H<1>,2|O<1>,4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	110.5160	0.000	1	110.5160	0.000	1	110.5160	0.000	1	109.9632	0.150	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){4|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){1|O<1>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	110.0320	0.000	1	110.0320	0.000	1	109.8325	0.080	2	109.9632	0.150	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|N<2>,1|O<1>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|N<2>,1|O<1>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	109.6330	0.000	1	109.6330	0.000	1	109.8325	0.080	2	109.9632	0.150	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]O)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]O){2|H<1>,4|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<1>,3|H<1>,4|C<3>}	109.3330	0.000	1	109.3330	0.000	1	109.3330	0.000	1	109.3330	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-4:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]C[5a]C){4|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3){1|O<1>,3|C<3>}	110.5547	0.396	3	110.5547	0.156	3	110.5547	0.156	3	110.5530	0.104	4	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6]-3:N[5,5a]-3:C[5]-3:	C[5a,6]-3:N[5,5a]-3:C-4:	N[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]C)(C[5]C[5]O)	C[5,5a](C[5a,6]C[5a,6]C[6,6a])(N[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(CH3)	N[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]C)(C[5]C[5]O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,5a](C[5a,6]C[5a,6]C[6,6a])(N[5,5a]C[5a]C[5])(C[5]C[5]O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(CH3){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	110.5480	0.000	1	110.5480	0.000	1	110.5480	0.000	1	110.5530	0.104	4	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:B[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(B[5]C[6a]N[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH)	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(B[5]C[6a]N[5])(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	108.9220	0.000	1	108.9220	0.000	1	108.9220	0.000	1	110.0835	0.625	4	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){6|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|O<1>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	110.6100	0.000	1	110.6100	0.000	1	110.4285	0.066	2	110.0835	0.625	4	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HN)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]O){1|C<3>,1|N<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HN){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	110.2470	0.000	1	110.2470	0.000	1	110.4285	0.066	2	110.0835	0.625	4	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]HH)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|S<4>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]HH){1|H<1>,1|S<4>,4|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>}	110.5550	0.000	1	110.5550	0.000	1	110.5550	0.000	1	110.0835	0.625	4	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:4:2:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:P[5]-4:N[5a]-2:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]P[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(P[5]C[5,6a]CO)(N[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]P[5])(C[5a]C[5a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(P[5]C[5,6a]CO)(N[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	107.3580	0.000	1	107.3580	0.000	1	107.3580	0.000	1	107.3580	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]C)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,2|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	110.2480	0.000	2	110.2480	0.000	2	110.1937	0.009	3	110.1937	0.009	3	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,5|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	110.0850	0.000	1	110.0850	0.000	1	110.1937	0.009	3	110.1937	0.009	3	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:2:2:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:N[5a]-2:O[5]-2:	N[5,5a]-3:C[5a]-3:C-3:	N[5,5a](C[5,5a]N[5a]O[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(O[5]C[5])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO)	N[5,5a](C[5,5a]N[5a]O[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|Br<1>,1|C<4>,1|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(O[5]C[5]){1|Br<1>,1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO){1|C<4>,1|O<2>,2|H<1>}	106.1230	0.000	1	106.1230	0.000	1	106.1230	0.000	1	106.1230	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|S<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){1|S<3>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(H){2|C<3>,3|H<1>}	109.8995	0.315	2	109.8995	0.099	2	110.0727	0.057	9	110.0727	0.057	9	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|C<3>,1|O<1>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|C<3>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	110.0120	0.000	1	110.1221	0.047	7	110.0727	0.057	9	110.0727	0.057	9	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){2|C<4>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	110.1405	0.231	6	110.1221	0.047	7	110.0727	0.057	9	110.0727	0.057	9	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:Br-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH){1|Br<1>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO){2|Br<1>,2|C<4>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br){2|H<1>,3|C<4>}	108.4370	0.000	1	108.7085	0.147	2	108.7085	0.147	2	109.7214	0.907	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:Br-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH){1|Br<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO){2|Br<1>,2|C<4>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br){2|H<1>,3|C<4>}	108.9800	0.000	1	108.7085	0.147	2	108.7085	0.147	2	109.7214	0.907	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){2|C<4>,3|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	110.3240	0.000	1	110.4590	0.036	2	110.3967	0.030	3	109.7214	0.907	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){2|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){3|C<3>,5|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	110.5940	0.000	1	110.4590	0.036	2	110.3967	0.030	3	109.7214	0.907	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|C<3>,1|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH){1|C<3>,5|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	110.2720	0.000	1	110.2720	0.000	1	110.3967	0.030	3	109.7214	0.907	5	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:4:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C-3:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){2|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){4|C<3>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO){1|C<3>,2|C<4>,2|H<1>}	110.2180	0.000	1	110.2180	0.000	1	110.2477	0.028	3	110.2477	0.028	3	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:3:4:	3:3:4:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C-3:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){2|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){4|C<3>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO){2|C<4>,2|H<1>,3|C<3>}	110.2625	0.235	2	110.2625	0.055	2	110.2477	0.028	3	110.2477	0.028	3	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a]-3:N[5a]-2:C[5]-3:	N[5,5a]-3:C[5a]-3:N-2:	N[5,5a](C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H)(C[5a]C[5a]N)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]S[5]N)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(NC)	N[5,5a](C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H)(C[5a]C[5a]N){1|N<2>,3|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]S[5]N){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(NC){1|H<1>,1|S<2>,4|C<3>}	107.7410	0.000	1	107.7410	0.000	1	107.7410	0.000	1	107.7410	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:2:	3:3:3:	C[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,5a]C[5,6a]N[5a])(C[5,5]C[5,6a]N[5]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5]C[5a])(N[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5,5a](C[5,5a]C[5,6a]N[5a])(C[5,5]C[5,6a]N[5]2)(C[5a]C[5a]C[6a]){7|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5]C[5a])(N[5a]C[5a]){1|H<1>,2|N<2>,4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,2|N<2>,6|C<3>}	108.2250	0.000	1	108.2250	0.000	1	108.2250	0.000	1	107.7395	0.117	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:2:	3:3:3:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5,5a]-3:N[5,5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]C[5a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5,5a](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]C[6a]){1|S<2>,2|H<1>,6|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a]){1|H<1>,1|S<2>,5|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	107.8480	0.000	1	107.8480	0.000	1	107.8480	0.000	1	107.7395	0.117	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:2:	3:3:3:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,5a]C[5,6a]N[5a])(C[5,6]C[5,6a]C[6]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5,5a](C[5,5a]C[5,6a]N[5a])(C[5,6]C[5,6a]C[6]2)(C[5a]C[5a]C[6a]){2|H<1>,7|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a]){1|H<1>,6|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	107.5910	0.289	4	107.5910	0.084	4	107.5910	0.084	4	107.7395	0.117	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:N[5a]-2:H-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]CH)(C[5a]N[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]CH)(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H){1|C<4>,2|C<3>,2|H<1>}	108.0803	0.234	3	108.0803	0.055	3	107.9845	0.024	10	107.9845	0.024	10	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:N[5a]-2:H-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[4]H)(C[5a]N[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[4]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H){1|C<4>,2|C<3>,2|H<1>}	107.8500	0.000	1	107.8500	0.000	1	107.9845	0.024	10	107.9845	0.024	10	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:N[5a]-2:H-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6]H)(C[5a]N[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H){1|C<4>,2|C<3>,2|H<1>}	107.9590	0.105	6	107.9590	0.011	6	107.9845	0.024	10	107.9845	0.024	10	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[6a]-3:N[5a]-2:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5,6]C[5,6a]C[6]2)(C[5a]C[6a]N[5a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(C[5a]C[6a]N[5a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5,6]C[5,6a]C[6]2)(C[5a]C[6a]N[5a]){2|H<1>,7|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(C[5a]C[6a]N[5a]){1|H<1>,7|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|H<1>,8|C<3>}	108.9150	0.000	1	108.9150	0.000	1	108.3415	0.658	2	108.3415	0.658	2	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[6a]-3:N[5a]-2:	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5,6]C[5,6a]C[6]2)(C[5a]C[6a]N[5a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(C[5a]C[6a]N[5a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[6a]C[6a]2)(N[5a]C[5a])	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5,6]C[5,6a]C[6]2)(C[5a]C[6a]N[5a]){2|H<1>,7|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(C[5a]C[6a]N[5a]){1|H<1>,7|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,7|C<3>}	107.7680	0.000	1	107.7680	0.000	1	108.3415	0.658	2	108.3415	0.658	2	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-3:	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH)	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H){1|H<1>,2|O<1>,4|C<3>}	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH){1|H<1>,2|O<1>,4|C<3>}	110.5390	0.000	1	110.5390	0.000	1	110.5390	0.000	1	110.5390	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-4:	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH)	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,2|O<1>,4|C<3>}	110.4430	0.000	1	110.4430	0.000	1	110.4430	0.000	1	110.4430	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	4:3:3:	3:3:1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)(C[5a]C[5a]H)	C[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<2>,1|C<4>,2|C<3>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	110.1760	0.283	3	110.1760	0.080	3	110.2760	0.130	5	110.2398	0.112	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	4:3:3:	3:3:1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)(C[5a]C[5a]H)	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)(C[5a]C[5a]H){1|C<4>,1|N<3>,4|H<1>}	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){3|C<4>,5|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	110.8040	0.000	1	110.8040	0.000	1	110.2760	0.130	5	110.2398	0.112	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	4:3:3:	3:3:1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)(C[5a]C[5a]H)	C[5,5a](C[5,5]C[5,5]N[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5a](C[5,5]C[5,5]N[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	110.0480	0.000	1	110.0480	0.000	1	110.2760	0.130	5	110.2398	0.112	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	3:4:3:	4:3:3:	3:3:1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,6]-4:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH)(C[5a]C[5a]H)	C[5,5a](C[5,6]C[5,6]C[6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH)(C[5a]C[5a]H){2|C<3>,4|H<1>}	C[5,5a](C[5,6]C[5,6]C[6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<2>,2|C<3>,5|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	110.0590	0.000	1	110.0590	0.000	1	110.0590	0.000	1	110.2398	0.112	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	4:3:3:	3:3:2:	3:3:3:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a](C[5,6]C[5,6a]C[6,6a]C[6])(C[5,5a]C[5,6a]N[5a])(C[5a]C[5a]C[6a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5,5a](C[5,6]C[5,6a]C[6,6a]C[6])(C[5,5a]C[5,6a]N[5a])(C[5a]C[5a]C[6a]){9|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a]){1|H<1>,6|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	107.4860	0.000	1	107.4860	0.000	1	107.4860	0.000	1	107.4860	0.000	1	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,5]-4:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,5]C[5,5]N[5]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]O)(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]H)(H)	N[5,5a](C[5,5]C[5,5]N[5]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]O)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	109.1367	0.382	3	109.1367	0.146	3	109.1367	0.146	3	109.6371	0.289	7	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]O)(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H)	N[5,5a](C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|C<4>,5|H<1>}	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]O)(C[5a]C[5a]H){2|C<4>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	109.8490	0.000	1	109.8490	0.000	1	110.0125	0.042	4	109.6371	0.289	7	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](C[5,6]C[5,6]O[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H)	N[5,5a](C[5,6]C[5,6]O[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	110.0670	0.212	3	110.0670	0.045	3	110.0125	0.042	4	109.6371	0.289	7	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	5:3:3:	3:3:3:	3:3:1:	Si[4,5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H)	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,2|C<3>,7|H<1>}	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|C<4>}	106.7433	0.273	4	106.7433	0.075	4	106.7433	0.075	4	106.6283	0.077	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	5:3:3:	3:3:3:	3:3:1:	Si[5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](Si[5,5]N[5,5]C[6a]O[5]C)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H)	N[5,5a](Si[5,5]N[5,5]C[6a]O[5]C)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	106.3985	0.053	2	106.3985	0.003	2	106.3985	0.003	2	106.6283	0.077	6	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	6:3:3:	3:3:3:	3:3:1:	Si[3x5]-6:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a](Si[3x5]N[5,5a]N[5,5]2C[6a]2)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5a](N[5,5a]Si[3x5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H)	N[5,5a](Si[3x5]N[5,5a]N[5,5]2C[6a]2)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){3|H<1>,9|C<3>}	C[5,5a](N[5,5a]Si[3x5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){2|H<1>,2|N<3>,3|C<3>}	C[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>,3|N<3>}	106.8993	0.251	7	106.8993	0.063	7	106.8993	0.063	7	106.8993	0.063	7	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	C[5a]	6:3:3:	3:3:3:	3:3:4:	Si[5,5]-6:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-4:	N[5,5a](Si[5,5]N[5,5a]O[5]2NN)(C[5,5a]C[5a]C[5])(C[5a]C[5a]C)	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]C[6a]O[5])(C[5a]C[5a]C)	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]C)(CH3)	N[5,5a](Si[5,5]N[5,5a]O[5]2NN)(C[5,5a]C[5a]C[5])(C[5a]C[5a]C){2|C<4>,4|C<3>}	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]C[6a]O[5])(C[5a]C[5a]C){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|N<2>}	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|N<2>,2|O<2>}	107.0000	1.069	2	107.0000	1.143	2	107.0000	1.143	2	107.0000	1.143	2	108.8846	2.370	99	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:2:	3:3:3:	3:4:3:	C[5,6a]-3:C[5,5a]-3:N[5a]-2:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]O[5a])	C[5,6a](N[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CO)(C[5a]O[5a]O)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]O[5a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5,6a](N[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[5,5a](N[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CO)(C[5a]O[5a]O){2|C<3>}	112.4690	0.018	2	112.4690	0.000	2	112.4690	0.000	2	112.4690	0.000	2	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:2:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:O[5]-2:N[5a]-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a]){1|N<2>,2|C<3>}	109.0860	0.000	1	109.0860	0.000	1	109.0860	0.000	1	113.2430	7.713	4	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:2:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:S[5]-2:N[5a]-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	114.6885	0.276	2	114.6885	0.076	2	114.6287	0.049	3	113.2430	7.713	4	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:2:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:S[5]-2:N[5a]-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a]){3|C<3>}	114.5090	0.000	1	114.5090	0.000	1	114.6287	0.049	3	113.2430	7.713	4	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a])(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5]){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a])(C[5]C[5,6a]O){4|C<3>}	111.5690	0.000	1	111.5690	0.000	1	111.5690	0.000	1	111.5690	0.000	1	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	111.0775	0.325	2	111.0775	0.105	2	110.1380	2.701	3	110.1380	2.701	3	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]O)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|H<1>,1|O<1>,2|O<2>,4|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]O){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	108.2590	0.000	1	108.2590	0.000	1	110.1380	2.701	3	110.1380	2.701	3	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5,5a]-3:C[5]-4:	N[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]CH)	N[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]CH){6|C<3>}	110.4860	0.000	1	110.4860	0.000	1	110.4860	0.000	1	111.1183	1.301	3	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]CH)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a]){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]CH){1|C<2>,5|C<3>}	110.4340	0.000	1	110.4340	0.000	1	110.4340	0.000	1	111.1183	1.301	3	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|C<4>,2|H<1>,6|C<3>}	C[5,6a](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C){8|C<3>}	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	111.1183	1.301	3	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:P[5]-4:N[5a]-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]P[5])(C[5a]C[5a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(P[5]C[5,6a]CO)(N[5a]C[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]P[5])(C[5a]C[5a]H){1|C<4>,1|O<1>,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>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(P[5]C[5,6a]CO)(N[5a]C[5a]){2|C<3>,2|H<1>}	117.0240	0.000	1	117.0240	0.000	1	117.0240	0.000	1	117.0240	0.000	1	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]C)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,2|C<3>,4|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,5|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]C){2|C<3>,2|H<1>}	111.3650	0.000	2	111.3650	0.000	2	111.5870	0.148	3	111.5870	0.148	3	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]H)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,5|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,5|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]H){2|C<3>,2|H<1>}	112.0310	0.000	1	112.0310	0.000	1	111.5870	0.148	3	111.5870	0.148	3	112.0608	4.792	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5,5]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5,5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5,5]O){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	106.3787	0.114	3	106.3787	0.013	3	106.3787	0.013	3	108.5772	19.344	4	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:S[5a]-2:N[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]N[5])(C[5]S[5]N)	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]N[5])(C[5]S[5]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5]){1|N<2>,2|C<3>}	115.1730	0.000	1	115.1730	0.000	1	115.1730	0.000	1	108.5772	19.344	4	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a])(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5]){1|O<1>,2|H<1>,4|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a])(C[5]C[5,6a]O){4|C<3>}	106.6350	0.000	1	106.6350	0.000	1	106.6350	0.000	1	106.6350	0.000	1	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:S[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]S[5])(C[5]C[5,5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]S[5])(C[5]C[5,5]O){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	109.9970	0.000	1	109.9970	0.000	1	109.9970	0.000	1	107.8827	3.075	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:Se[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]Se[5])(C[5]C[5]Se)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(Se[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]Se[5])(C[5]C[5]Se){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|Se<2>,2|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(Se[5]C[5]){1|Se<2>,3|C<3>}	107.9005	0.088	2	107.9005	0.008	2	107.9005	0.008	2	107.8827	3.075	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5,6a]-3:N[5a]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,6a]N[5a])(C[5]C[5,6a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,6a]N[5a])(C[5]C[5,6a]S){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|N<3>,1|S<1>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|S<1>,4|C<3>}	105.0710	0.000	1	105.0710	0.000	1	105.0710	0.000	1	107.8827	3.075	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5]-3:N[5a]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5]C[6a]S[5])(N[5a]C[5a,6a])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,1|S<2>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5]C[6a]S[5])(N[5a]C[5a,6a]){1|N<2>,4|C<3>}	106.3210	0.000	1	106.3210	0.000	1	106.3210	0.000	1	107.8827	3.075	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>,2|N<2>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5]){1|N<2>,2|C<3>}	109.7540	0.000	1	109.7540	0.000	1	109.7540	0.000	1	107.8827	3.075	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:S[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5]){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|S<2>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	108.2350	0.000	1	108.2350	0.000	1	108.2350	0.000	1	107.8827	3.075	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>}	109.3620	0.000	1	109.3620	0.000	1	109.0418	0.558	4	108.9447	1.014	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]N)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]N){1|O<1>,3|C<3>}	109.1400	0.000	1	109.1400	0.000	1	109.0418	0.558	4	108.9447	1.014	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]O)(C[5]C[5]Cl)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]O)(C[5]C[5]Cl){1|Cl<1>,1|O<1>,2|C<3>}	107.9740	0.000	1	107.9740	0.000	1	109.0418	0.558	4	108.9447	1.014	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]C){1|O<1>,3|C<3>}	109.6910	0.000	1	109.6910	0.000	1	109.0418	0.558	4	108.9447	1.014	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	109.6030	0.000	1	109.6635	0.007	2	108.8153	2.162	3	108.9447	1.014	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	109.7240	0.000	1	109.6635	0.007	2	108.8153	2.162	3	108.9447	1.014	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|H<1>,1|O<1>,2|O<2>,4|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O){1|O<2>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	107.1190	0.000	1	107.1190	0.000	1	108.8153	2.162	3	108.9447	1.014	7	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:B[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]B[5])(C[5]O[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(B[5]O[5]FF)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]B[5])(C[5]O[5]O){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|B<4>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(B[5]O[5]FF){1|O<1>,2|C<3>}	111.1265	0.028	2	111.1265	0.001	2	111.1265	0.001	2	110.1694	0.769	5	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]CC)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]CC){1|H<1>,1|O<1>,2|C<3>}	109.5370	0.000	1	109.5370	0.000	1	109.5370	0.000	1	110.1694	0.769	5	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C){8|C<3>}	109.4250	0.000	1	109.4250	0.000	1	109.5285	0.021	2	110.1694	0.769	5	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){3|H<1>,6|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]H){8|C<3>}	109.6320	0.000	1	109.6320	0.000	1	109.5285	0.021	2	110.1694	0.769	5	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5,6]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]N[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[6]2N[5])(C[5a]C[5a,6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]N[5]O){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[6]2N[5])(C[5a]C[5a,6a]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	109.0710	0.000	1	109.0710	0.000	1	109.0710	0.000	1	110.5127	2.724	6	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	109.2580	0.000	1	109.2580	0.000	1	109.5937	0.097	3	110.5127	2.724	6	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]C)(C[5a]C[5a,6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]C)(C[5a]C[5a,6a]H){1|H<1>,1|O<1>,4|C<3>}	109.6500	0.000	1	109.6500	0.000	1	109.5937	0.097	3	110.5127	2.724	6	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]H)(C[5a]C[5a,6a]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]H)(C[5a]C[5a,6a]C){1|O<1>,5|C<3>}	109.8730	0.000	1	109.8730	0.000	1	109.5937	0.097	3	110.5127	2.724	6	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a,6a]-3:C[6a]-3:	N[5,5a]-3:B[5a]-4:N[5]-3:	N[5,5a](C[5a,6a]N[5a,6a]C[6a])(C[5,5a]B[5a]N[5])(C[5]C[5]H)	C[5a,6a](N[5,5a]C[5,5a]C[5])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]N[5a,6a]CC)(N[5]C[5]C)	N[5,5a](C[5a,6a]N[5a,6a]C[6a])(C[5,5a]B[5a]N[5])(C[5]C[5]H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](N[5,5a]C[5,5a]C[5])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>,2|N<3>,2|O<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]N[5a,6a]CC)(N[5]C[5]C){2|C<3>,2|H<1>}	112.6120	0.033	2	112.6120	0.001	2	112.6120	0.001	2	110.5127	2.724	6	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|S<2>,2|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5]){2|H<1>,3|C<3>}	106.5045	0.078	2	106.4820	0.006	4	106.4820	0.006	4	106.4820	0.006	4	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH){2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5]){2|C<3>,4|H<1>}	106.4595	0.091	2	106.4820	0.006	4	106.4820	0.006	4	106.4820	0.006	4	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(N[5]C[5]S)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]C[5]HH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(N[5]C[5]S){1|C<4>,2|C<3>,3|H<1>}	105.6380	0.000	1	105.6380	0.000	1	105.7430	0.022	2	105.7430	0.022	2	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]C[6a]C[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(N[5]C[5]S)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]C[6a]C[5]H){1|S<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(N[5]C[5]S){3|C<3>,3|H<1>}	105.8480	0.000	1	105.8480	0.000	1	105.7430	0.022	2	105.7430	0.022	2	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]C[5]CH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]C[5]CH){2|C<3>,4|H<1>}	107.1350	0.000	1	107.1350	0.000	1	107.1699	0.271	9	107.1699	0.271	9	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]S[5]HH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]S[5]HH){1|H<1>,3|C<3>}	107.1896	0.599	7	107.1743	0.310	8	107.1699	0.271	9	107.1699	0.271	9	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]S[5]HH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[5]S[5]HH){1|H<1>,3|C<3>}	107.0670	0.000	1	107.1743	0.310	8	107.1699	0.271	9	107.1699	0.271	9	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(C[5]C[5]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H){1|Br<1>,1|O<1>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|Br<1>,1|C<4>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(C[5]C[5]O){3|C<3>,3|H<1>}	109.7790	0.000	1	109.7790	0.000	1	109.7790	0.000	1	108.8860	0.414	4	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:N[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]N[5])(C[5]C[6a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(N[5]C[5]S)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]N[5])(C[5]C[6a]C[5]H){1|S<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(N[5]C[5]S){3|C<3>,3|H<1>}	108.5883	0.299	3	108.5883	0.090	3	108.5883	0.090	3	108.8860	0.414	4	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH){1|C<4>,2|C<3>,3|H<1>}	109.6220	0.000	1	109.6220	0.000	1	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH){1|C<2>,2|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<2>,1|C<3>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HH){2|C<3>,4|H<1>}	110.3550	0.028	2	110.2440	0.037	3	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH){3|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HH){2|C<3>,4|H<1>}	110.0220	0.000	1	110.2440	0.037	3	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HN)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HH){1|N<2>,1|O<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HN){1|O<2>,2|C<3>,3|H<1>}	110.6810	0.000	1	110.6810	0.000	1	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H){1|C<2>,2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH){1|C<2>,2|H<1>,3|C<3>}	110.3760	0.000	1	109.8233	0.389	3	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH){2|H<1>,4|C<3>}	109.5470	0.566	2	109.8233	0.389	3	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[5]HH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[5]HH){2|H<1>,6|C<3>}	109.3830	0.000	1	109.3830	0.000	1	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6])(C[5]C[5]HO)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6])(C[5]C[5]HO){2|C<4>,3|C<3>,4|H<1>}	109.3590	0.000	1	109.3590	0.000	1	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[5]HH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[5]HH){1|H<1>,6|C<3>}	109.7510	0.501	5	109.8559	0.200	7	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[5]HH)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H){5|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C[6a])(C[5]C[5]HH){3|H<1>,5|C<3>}	110.1180	0.007	2	109.8559	0.200	7	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]O[5]CH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]O[5]CC)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]O[5]CH){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]O[5]CC){1|H<1>,3|C<3>}	110.0920	0.000	1	110.0920	0.000	1	109.9072	0.219	18	109.9072	0.219	18	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5,5]-4:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5,5]C[5]2N[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,5])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,5])(C[5]C[6a]C[5]C)(C[5a]C[5a,6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5,5]C[5]2N[5]){2|C<4>,5|H<1>,6|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,5])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5,5])(C[5]C[6a]C[5]C)(C[5a]C[5a,6a]H){1|N<3>,2|C<4>,5|C<3>}	109.3840	0.000	1	109.3840	0.000	1	109.3840	0.000	1	109.6833	0.249	12	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[3,5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[3,5]C[5a])(C[5]C[3,5]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[3,5]C[3,5]C[3]C)(C[5a]C[5a,6a]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[3,5]C[5a])(C[5]C[3,5]HH){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[3,5]C[3,5]C[3]C)(C[5a]C[5a,6a]C){2|C<3>,5|H<1>}	110.0040	0.000	1	110.0040	0.000	1	110.0040	0.000	1	109.6833	0.249	12	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5,6]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]N[6]H)(C[5a]C[5a,6a]Cl)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]N[6]H)(C[5a]C[5a,6a]Cl){1|C<4>,3|C<3>,4|H<1>}	109.8147	0.234	3	109.8147	0.055	3	109.8147	0.055	3	109.6833	0.249	12	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]HN){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]C){1|N<3>,2|H<1>,5|C<3>}	109.2920	0.000	1	109.2920	0.000	1	109.6240	0.394	7	109.6833	0.249	12	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H){1|C<2>,1|C<4>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]C){1|C<2>,2|H<1>,5|C<3>}	109.3890	0.000	1	109.6793	0.447	6	109.6240	0.394	7	109.6833	0.249	12	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5a]C[5]H){1|C<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]C){2|H<1>,6|C<3>}	109.7374	0.731	5	109.6793	0.447	6	109.6240	0.394	7	109.6833	0.249	12	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	4:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5]C[5a])(C[5]C[5,5]HH){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>,4|H<1>}	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl){2|C<3>,3|C<4>,3|H<1>}	109.9410	0.000	1	109.9410	0.000	1	109.9410	0.000	1	110.2013	0.120	3	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	4:3:3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5,6]-4:N[5,5a]-3:C[5a]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](C[5,6]C[6,6a]C[5,6]H)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH){1|Cl<1>,1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>,4|H<1>}	C[5,5a](C[5,6]C[6,6a]C[5,6]H)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl){1|C<4>,3|H<1>,4|C<3>}	110.3315	0.373	2	110.3315	0.139	2	110.3315	0.139	2	110.2013	0.120	3	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,6]-4:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)(C[5]C[5,6]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5]){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)(C[5]C[5,6]C){1|H<1>,2|C<3>,2|C<4>}	110.0110	0.000	1	110.0110	0.000	1	110.0110	0.000	1	110.0110	0.000	1	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	4:3:3:	3:3:3:	3:2:2:	C[5,6]-4:C[5a,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6])	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5]){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	106.5640	0.000	1	106.5640	0.000	1	106.5640	0.000	1	106.5640	0.000	1	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	4:3:3:	3:3:3:	3:3:2:	C[5,6]-4:C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5,5a]-3:	N[5,5a]-3:C[5,6a]-3:N[5a]-2:	N[5,5a](C[5,6]C[5,6a]C[6,6a]C[6])(C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,6a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5,5a]C[5,5a]C[5,6])	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a])	N[5,5a](C[5,6]C[5,6a]C[6,6a]C[6])(C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,6a]N[5a]){9|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5,5a]C[5,5a]C[5,6]){1|H<1>,8|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	106.3690	0.000	1	106.3690	0.000	1	106.3690	0.000	1	106.3690	0.000	1	108.9203	3.094	85	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:2:	3:3:2:	3:3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:C[6a]-3:N[5a]-2:	N[5,5a]-3:N[5a]-3:N[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5])	C[5a](N[5,5a]C[5,5a]N[5])(C[6a]C[6a]N[6a])(N[5a]N[5a])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a]H)(N[5]C[5]H)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](N[5,5a]C[5,5a]N[5])(C[6a]C[6a]N[6a])(N[5a]N[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a]H)(N[5]C[5]H){1|C<3>,1|C<4>}	107.0260	0.000	1	107.0260	0.000	1	107.0260	0.000	1	107.0260	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:1:	3:3:2:	C[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:N[5a]-3:S[5]-2:	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]H)(C[5]C[5]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]C[6])(H)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5])	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]H)(C[5]C[5]H){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]C[6])(H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5]){1|C<3>,3|H<1>}	108.4670	0.000	1	108.4670	0.000	1	108.4670	0.000	1	108.4670	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:1:	3:3:4:	C[5,5a]-3:B[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5,5a]C[5a]C[5])(B[5]C[6a]N[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH)	N[5,5a](C[5,5a]C[5a]C[5])(B[5]C[6a]N[5])(C[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH){2|C<3>,2|H<1>}	108.2140	0.000	1	108.2140	0.000	1	108.2140	0.000	1	108.2140	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:1:	3:4:3:	C[5,5a]-3:B[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	N[5,5a](C[5,5a]C[5a]C[5])(B[5]C[6a]N[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]B[5])(C[5]C[6a]N[5]H)(C[5a]C[5a]H)	N[5,5a](C[5,5a]C[5a]C[5])(B[5]C[6a]N[5])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5,5a](N[5,5a]C[5a]B[5])(C[5]C[6a]N[5]H)(C[5a]C[5a]H){2|H<1>,4|C<3>}	108.2560	0.000	1	108.2560	0.000	1	108.2560	0.000	1	108.2560	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[6a]-3:N[5a]-2:	N[5,5a]-3:S[5]-2:N[5a]-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a]){3|C<3>}	104.2000	0.000	1	104.2000	0.000	1	104.2000	0.000	1	104.2000	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:S[5]-2:	N[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]N[5a])(C[5]C[5]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5])	N[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]N[5a])(C[5]C[5]O){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	106.3100	0.000	1	106.3100	0.000	1	106.3100	0.000	1	106.3100	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:3:	3:2:2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:S[5]-2:N[5a]-2:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|S<2>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	106.2875	0.469	2	106.2875	0.220	2	106.2875	0.220	2	106.2875	0.220	2	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a]-3:N[5,5a]-3:C[5]-4:	N[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)	C[5,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]CH)	N[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2){1|C<4>,1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]CH){6|C<3>}	111.8530	0.000	1	111.8530	0.000	1	111.8530	0.000	1	111.2535	0.719	2	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]CH)	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a]){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6a]CH){1|C<2>,5|C<3>}	110.6540	0.000	1	110.6540	0.000	1	110.6540	0.000	1	111.2535	0.719	2	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:1:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|O<1>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){6|H<1>}	110.1400	0.112	2	110.1400	0.012	2	110.0977	0.012	3	110.0977	0.012	3	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:1:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]CH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]CH){1|O<1>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]O){1|C<4>,3|H<1>}	110.0130	0.000	1	110.0130	0.000	1	110.0977	0.012	3	110.0977	0.012	3	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:3:	3:2:2:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5])	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|C<4>,1|S<2>,4|C<3>,4|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5]){2|C<3>,4|H<1>}	107.3160	0.000	1	107.3160	0.000	1	107.3160	0.000	1	107.3160	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|O<1>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|C<3>,5|H<1>}	109.8860	0.000	1	109.8860	0.000	1	109.8860	0.000	1	110.7325	1.433	2	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]2)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]2)(C[5]C[5]HH){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]N[5a])(C[5a]C[5a]C){4|C<3>,5|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){2|C<3>,3|H<1>}	111.5790	0.000	1	111.5790	0.000	1	111.5790	0.000	1	110.7325	1.433	2	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]CH)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|C<3>,1|C<4>,4|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]CH){1|C<3>,5|H<1>}	110.5290	0.341	2	110.5290	0.116	2	110.5290	0.116	2	110.9555	0.321	4	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	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>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|C<3>,1|S<4>,4|H<1>}	111.1370	0.000	1	111.3820	0.120	2	111.3820	0.120	2	110.9555	0.321	4	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){1|S<4>,3|C<3>,4|H<1>}	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>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|C<3>,1|S<4>,4|H<1>}	111.6270	0.000	1	111.3820	0.120	2	111.3820	0.120	2	110.9555	0.321	4	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:4:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:N[5a]-3:C-4:	N[5,5a]-3:N[5]-3:Ge[5a]-3:	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3)	C[5,5a](N[5,5a]C[5a]C[5])(N[5]C[3x6]C[5])(Ge[5a]N[5a]Cr)	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH){1|Cr<6>,1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3){1|Cr<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5]C[3x6]C[5])(Ge[5a]N[5a]Cr){1|C<3>,4|C<4>,4|H<1>}	119.9460	0.000	1	119.9460	0.000	1	119.8360	0.024	2	119.8360	0.024	2	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:4:	3:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:N[5a]-3:C-4:	N[5,5a]-3:N[5]-3:Ge[5a]-3:	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3)	C[5,5a](N[5,5a]C[5a]C[5])(N[5]C[3x6]C[5])(Ge[5a]N[5a]Mo)	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH){1|Mo<6>,1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3){1|Mo<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5]C[3x6]C[5])(Ge[5a]N[5a]Mo){1|C<3>,4|C<4>,4|H<1>}	119.7260	0.000	1	119.7260	0.000	1	119.8360	0.024	2	119.8360	0.024	2	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:3:4:	3:3:4:	4:3:3:	C[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:N[5a]-3:C-4:	B[5a]-4:N[5,5a]-3:N[5]-3:	N[5,5a](C[5,5a]B[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3)	C[5,5a](B[5a]C[6a]N[5a]F)(N[5,5a]C[5a]C[5])(N[5]C[3x6]C[5])	N[5,5a](C[5,5a]B[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH){1|C<4>,1|F<1>,2|C<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3){1|C<4>,1|F<1>,1|N<3>,2|H<1>,3|C<3>}	C[5,5a](B[5a]C[6a]N[5a]F)(N[5,5a]C[5a]C[5])(N[5]C[3x6]C[5]){3|C<3>,4|C<4>,4|H<1>}	114.2920	0.000	1	114.2920	0.000	1	114.2920	0.000	1	114.2920	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:4:3:	3:3:3:	3:3:2:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5,5a]-3:N[5a]-2:	N[5,5a](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]C[6a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a])	N[5,5a](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]C[6a]){1|S<2>,2|H<1>,6|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a]){6|C<3>}	107.4170	0.000	1	107.4170	0.000	1	107.4170	0.000	1	107.4170	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,5a]	C[5a]	C[5,5a]	3:4:3:	3:3:4:	3:3:3:	C[5,5a]-3:P[5]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-4:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C)	C[5a](N[5,5a]C[5,5a]P[5])(C[5a]C[5a]C)(CH3)	C[5,5a](N[5,5a]C[5a]P[5])(C[5a]C[5a]C)(C[5]S[5]S)	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C){1|S<1>,2|C<3>,2|C<4>}	C[5a](N[5,5a]C[5,5a]P[5])(C[5a]C[5a]C)(CH3){1|C<4>,1|S<1>,1|S<2>,2|C<3>}	C[5,5a](N[5,5a]C[5a]P[5])(C[5a]C[5a]C)(C[5]S[5]S){1|C<3>,1|S<1>,2|C<4>}	108.7800	0.000	1	108.7800	0.000	1	108.7800	0.000	1	108.7800	0.000	1	110.0245	13.783	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a,6a]	C[5,6a,6a]	C[5,6a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a,6a]-3:C[5,6a,6a]-3:B[6a,6a]-3:	C[5,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:	N[5,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:	N[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(C[5,6a,6a]N[5,6a,6a]C[6a,6a])(B[6a,6a]C[6a,6a]2)	C[5,6a,6a](C[5,6a,6a]N[5,6a,6a]C[6a,6a])(N[5,6a,6a]C[5,6a,6a]B[6a,6a])(C[6a,6a]C[6a,6a]C[6a])	C[5,6a,6a](N[5,6a,6a]C[5,6a,6a]B[6a,6a])2(C[6a,6a]C[6a,6a]2)	N[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(C[5,6a,6a]N[5,6a,6a]C[6a,6a])(B[6a,6a]C[6a,6a]2){1|B<3>,7|C<3>}	C[5,6a,6a](C[5,6a,6a]N[5,6a,6a]C[6a,6a])(N[5,6a,6a]C[5,6a,6a]B[6a,6a])(C[6a,6a]C[6a,6a]C[6a]){1|B<3>,1|H<1>,6|C<3>}	C[5,6a,6a](N[5,6a,6a]C[5,6a,6a]B[6a,6a])2(C[6a,6a]C[6a,6a]2){8|C<3>}	107.7140	0.143	2	107.7140	0.020	2	107.7140	0.020	2	107.7140	0.020	2	107.7140	0.020	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,5a]	C[5,6a]	3:3:3:	3:3:2:	3:3:3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:N[5,6a]-3:N[5a]-2:	N[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a])	C[5,6a](N[5,6a]C[5,5a]C[6a])(C[5]N[5,5a]S)(C[6a]C[6a]C)	N[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|S<1>,2|C<4>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|S<1>,4|C<3>}	C[5,6a](N[5,6a]C[5,5a]C[6a])(C[5]N[5,5a]S)(C[6a]C[6a]C){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:2:	3:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:S[5]-2:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]S[5])(C[6a]C[6a]N)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a])	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]S[5])(C[6a]C[6a]N){1|C<2>,1|H<1>,4|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a]){1|C<4>,1|N<2>,1|O<2>,4|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	111.9930	0.000	1	111.9930	0.000	1	111.9930	0.000	1	111.9930	0.000	1	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:2:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:N[6a]-2:C[5]-3:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O)	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>,2|O<1>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O){1|O<1>,4|C<3>}	109.7330	0.000	1	110.0077	0.059	3	110.0077	0.059	3	110.0077	0.059	3	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:2:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:N[6a]-2:C[5]-3:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O)	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|Cl<1>,1|N<2>,2|C<3>,2|O<1>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O){1|O<1>,4|C<3>}	110.1450	0.074	2	110.0077	0.059	3	110.0077	0.059	3	110.0077	0.059	3	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]N[5])(C[6a]C[6a]N)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]C)(N[6a]C[6a])	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]N[5])(C[6a]C[6a]N){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|H<1>,2|N<2>,3|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]C)(N[6a]C[6a]){1|N<2>,4|C<3>}	108.9460	0.000	1	108.9460	0.000	1	108.8650	0.013	2	108.8650	0.013	2	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]N[5])(C[6a]C[6a]O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]C)(N[6a]C[6a])	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]N[5])(C[6a]C[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]C)(N[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	108.7840	0.000	1	108.7840	0.000	1	108.8650	0.013	2	108.8650	0.013	2	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5,6a]-3:N[5]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]N[5])(C[6a]C[6a,6a]O)	C[5,6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]N[5])(C[6a]C[6a,6a]O){2|H<1>,5|C<3>}	C[5,6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:4:2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:N[6a]-2:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(N[6a]C[6a,6a])	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(N[6a]C[6a,6a]){1|O<1>,4|C<3>}	109.9060	0.078	2	109.9060	0.006	2	109.9237	0.092	4	109.9920	0.093	5	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:4:2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:N[6a]-2:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(N[6a]C[6a,6a])	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]O)(N[6a]C[6a,6a]){1|C<4>,1|F<1>,1|O<1>,5|C<3>}	110.3090	0.000	1	110.3090	0.000	1	109.9237	0.092	4	109.9920	0.093	5	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:4:2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:N[6a]-2:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(N[6a]C[6a,6a])	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O){1|H<1>,1|O<2>,5|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5a]O)(N[6a]C[6a,6a]){1|O<1>,6|C<3>}	109.5740	0.000	1	109.5740	0.000	1	109.9237	0.092	4	109.9920	0.093	5	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:4:2:	C[6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:N[6a]-2:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])	C[5,6a](N[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](N[5,6a]C[6a,6a]C[5,6a])(C[5]C[5,6a]C[6a]2)(N[6a]C[6a])	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5]){2|H<1>,7|C<3>}	C[5,6a](N[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,5|C<3>}	C[5,6a](N[5,6a]C[6a,6a]C[5,6a])(C[5]C[5,6a]C[6a]2)(N[6a]C[6a]){1|O<1>,8|C<3>}	110.2650	0.000	1	110.2650	0.000	1	110.2650	0.000	1	109.9920	0.093	5	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	4:3:2:	3:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,5]-4:N[5,6a]-3:N[6a]-2:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,5]N[6a])(C[6a]C[6a,6a]O)	C[5,6a](C[5,5]C[5,6a]C[5,5]C[5])(N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,5]N[6a])(C[6a]C[6a,6a]O){1|H<1>,2|C<4>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5]C[5])(N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,7|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	110.1810	0.000	1	110.1810	0.000	1	110.1810	0.000	1	110.1810	0.000	1	109.9112	0.672	13	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:N[5a]-2:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]){1|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(C[6]C[6]H){1|H<1>,5|C<3>}	111.6350	0.000	1	111.6350	0.000	1	111.4755	0.051	2	111.4755	0.051	2	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:N[5a]-2:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|C<3>,3|H<1>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H){1|H<1>,3|C<3>}	111.3160	0.000	1	111.3160	0.000	1	111.4755	0.051	2	111.4755	0.051	2	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:N[5a]-2:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[6a]N[5a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a]C[6]){2|H<1>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[6a]N[5a]){1|H<1>,6|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H){1|H<1>,4|C<3>}	113.5640	0.000	1	113.5640	0.000	1	113.5640	0.000	1	113.5640	0.000	1	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	116.4020	0.000	1	116.4020	0.000	1	116.1277	0.266	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[5])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[5]){1|H<1>,1|N<3>,1|S<2>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	115.5040	0.000	1	115.5040	0.000	1	116.1277	0.266	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,6|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	116.5770	0.000	1	116.3233	0.263	4	116.1277	0.266	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	116.2387	0.593	3	116.3233	0.263	4	116.1277	0.266	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){1|B<3>,3|C<3>,3|H<1>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|B<3>,1|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	115.6950	0.000	1	115.6950	0.000	1	116.1277	0.266	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|H<1>,6|C<3>}	114.0250	0.000	1	114.0250	0.000	1	113.9316	0.304	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[5])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[5]){1|H<1>,1|N<3>,1|S<2>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|H<1>,6|C<3>}	114.3610	0.000	1	114.3610	0.000	1	113.9316	0.304	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6])(C[6]C[6]H){1|H<1>,1|N<3>,5|C<3>}	113.5315	0.885	2	113.5315	0.783	2	113.9316	0.304	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,6|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|H<1>,6|C<3>}	114.6000	0.000	1	114.6000	0.000	1	113.9316	0.304	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]B)(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){1|B<3>,3|C<3>,3|H<1>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|B<3>,1|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]B)(C[6]C[6]H){2|H<1>,3|C<3>}	113.7690	0.000	1	113.7690	0.000	1	113.9316	0.304	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|H<1>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	113.7030	0.000	1	113.7030	0.000	1	113.9316	0.304	7	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2){3|C<3>,4|H<1>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H){2|H<1>,3|C<3>}	114.8960	0.000	1	114.8960	0.000	1	114.5375	0.257	2	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2){3|C<3>,4|H<1>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,4|C<3>}	114.1790	0.000	1	114.1790	0.000	1	114.5375	0.257	2	114.9681	1.398	16	114.5266	2.427	19	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:2:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:N[5a]-2:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H){1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){7|C<3>}	112.2500	0.000	1	112.4725	0.099	2	112.4725	0.099	2	112.4725	0.099	2	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:2:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:N[5a]-2:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H){1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){7|C<3>}	112.6950	0.000	1	112.4725	0.099	2	112.4725	0.099	2	112.4725	0.099	2	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:N[5a]-2:	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a])	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]){1|H<1>,5|C<3>}	117.3420	0.000	1	117.2715	0.010	2	117.2715	0.010	2	117.2715	0.010	2	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:N[5a]-2:	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a])	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|C<3>,3|H<1>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	117.2010	0.000	1	117.2715	0.010	2	117.2715	0.010	2	117.2715	0.010	2	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|H<1>,5|C<3>}	116.0290	0.421	3	116.0290	0.177	3	116.2037	0.240	4	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[6a]N[5a])	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a]C[6]){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[6a]N[5a]){1|H<1>,6|C<3>}	116.7280	0.000	1	116.7280	0.000	1	116.2037	0.240	4	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]2)(C[6]C[6]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]2)(C[6]C[6]H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	114.1470	0.000	1	114.1470	0.000	1	114.0717	0.004	3	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|H<1>,5|C<3>}	114.0340	0.016	2	114.0340	0.000	2	114.0717	0.004	3	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]C)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]C){1|H<1>,1|N<2>,5|C<3>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){7|C<3>}	116.0830	0.000	1	116.0830	0.000	1	114.8752	1.843	4	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|H<1>,1|N<2>,5|C<3>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){7|C<3>}	115.8050	0.000	1	115.8050	0.000	1	114.8752	1.843	4	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])2	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2){3|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H){1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])2{1|H<1>,7|C<3>}	113.1280	0.000	1	113.1280	0.000	1	114.8752	1.843	4	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])2	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2){3|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])2{1|H<1>,7|C<3>}	114.4850	0.000	1	114.4850	0.000	1	114.8752	1.843	4	115.1392	1.449	11	115.0679	2.703	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:Se[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(Se[5a,5a]N[5a]2)	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])2(Se[5a,5a]N[5a]2){3|C<3>,4|H<1>}	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H){1|H<1>,1|N<3>,3|C<3>}	122.4340	0.000	1	122.4340	0.000	1	122.4340	0.000	1	122.4340	0.000	1	122.4340	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,5a,6a]-3:N[5a]-2:	N[5a,5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,5a,6a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6a]C[5a,6a]2)(N[5a]C[5a])	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	N[5a,5a,6a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){3|C<3>,3|H<1>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6a]C[5a,6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a,6a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	N[5a,5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,5a,6a]-3:N[5a]-2:	N[5a,5a,6a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6a]C[5a,6a]2)(N[5a]C[5a])	N[5a,5a,6a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){3|C<3>,3|H<1>}	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6a]C[5a,6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	116.8230	0.000	1	116.8230	0.000	1	116.8230	0.000	1	116.8230	0.000	1	116.8230	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5,5a]	3:3:3:	3:3:3:	3:3:2:	C[5,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:N[5]-2:	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[6a])(C[5a]C[5a]H)	C[5,5a](N[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5a]C[5])(N[5]C[5])	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5,5a](N[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5a]C[5])(N[5]C[5]){1|H<1>,5|C<3>}	107.5500	0.000	1	107.5500	0.000	1	107.5500	0.000	1	107.5500	0.000	1	107.5500	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5])	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	107.4550	0.011	2	107.4550	0.000	2	107.4550	0.000	2	106.2184	2.389	11	106.6935	4.881	12	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|S<2>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H){5|C<3>}	108.4550	0.000	1	108.4550	0.000	1	108.4550	0.000	1	106.2184	2.389	11	106.6935	4.881	12	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Mn)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Mn<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Mn){1|H<1>,5|C<3>}	105.6310	0.000	1	105.6310	0.000	1	105.6296	1.865	8	106.2184	2.389	11	106.6935	4.881	12	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Re)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Re<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Re){1|H<1>,5|C<3>}	106.2363	0.145	3	106.2363	0.021	3	105.6296	1.865	8	106.2184	2.389	11	106.6935	4.881	12	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Ru)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Ru<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]Ru){1|H<1>,5|C<3>}	105.1743	1.922	4	105.1743	3.694	4	105.6296	1.865	8	106.2184	2.389	11	106.6935	4.881	12	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:B[5a]-4:N[5a]-3:	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>,4|C<4>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C){2|C<3>,2|H<1>}	111.9200	0.000	1	111.9200	0.000	1	111.9200	0.000	1	111.9200	0.000	1	106.6935	4.881	12	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:O[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a]){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	107.4050	0.000	1	107.4590	0.006	2	107.4590	0.006	2	110.8746	9.777	5	109.4861	7.246	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:O[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a]){1|C<4>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	107.5130	0.000	1	107.4590	0.006	2	107.4590	0.006	2	110.8746	9.777	5	109.4861	7.246	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6]-3:S[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a]){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	113.1517	0.328	3	113.1517	0.108	3	113.1517	0.108	3	110.8746	9.777	5	109.4861	7.246	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,5a]-3:N[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a]){1|H<1>,7|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	108.6697	0.094	4	109.4861	7.246	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F){2|F<1>,5|C<3>}	108.9810	0.000	1	108.9810	0.000	1	108.7017	0.135	3	108.6697	0.094	4	109.4861	7.246	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F){2|F<1>,5|C<3>}	108.5620	0.392	2	108.5620	0.153	2	108.7017	0.135	3	108.6697	0.094	4	109.4861	7.246	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:B[5a]-4:	N[5a,5a]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	105.8090	0.000	1	105.8090	0.000	1	105.8090	0.000	1	105.8090	0.000	1	109.4861	7.246	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:S-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]S)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(SC)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]S)(N[5a]C[5a]){1|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|S<2>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(SC){1|C<3>,1|S<2>}	105.7330	0.000	1	105.7330	0.000	1	105.7330	0.000	1	105.7330	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	106.5640	0.000	1	106.5640	0.000	1	106.2406	0.168	5	106.2406	0.168	5	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CC[6a]CH)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CC[6a]CH){1|C<3>,1|S<2>}	105.9480	0.000	1	105.9480	0.000	1	106.2406	0.168	5	106.2406	0.168	5	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CH3)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	106.7860	0.000	1	106.4190	0.269	2	106.2406	0.168	5	106.2406	0.168	5	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CH3)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<4>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<4>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	106.0520	0.000	1	106.4190	0.269	2	106.2406	0.168	5	106.2406	0.168	5	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CHHO)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	105.8530	0.000	1	105.8530	0.000	1	106.2406	0.168	5	106.2406	0.168	5	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>}	107.6743	0.473	9	107.6949	0.161	14	107.6949	0.161	14	109.4828	15.982	17	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>}	107.8235	0.200	4	107.6949	0.161	14	107.6949	0.161	14	109.4828	15.982	17	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|S<4>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,1|S<4>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>}	107.3650	0.000	1	107.6949	0.161	14	107.6949	0.161	14	109.4828	15.982	17	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){1|C<3>,1|C<4>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	117.9670	0.000	1	117.8263	0.015	3	117.8263	0.015	3	109.4828	15.982	17	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	117.7770	0.000	1	117.8263	0.015	3	117.8263	0.015	3	109.4828	15.982	17	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	117.7350	0.000	1	117.8263	0.015	3	117.8263	0.015	3	109.4828	15.982	17	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO){1|S<2>,3|C<3>}	107.6700	0.588	2	107.6700	0.346	2	107.6700	0.346	2	107.6700	0.346	2	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:2:2:	3:3:4:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(CH3)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(CH3){1|N<2>,3|C<3>}	117.0280	0.000	1	117.0280	0.000	1	117.0280	0.000	1	117.0280	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:N-3:	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH)	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){2|N<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	105.4230	0.000	1	105.4230	0.000	1	105.4230	0.000	1	105.4230	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:N-2:	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(NC)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]C[5a]){1|C<3>,2|C<4>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(NC){4|C<3>}	110.1680	0.578	2	110.1680	0.335	2	110.1680	0.335	2	110.1680	0.335	2	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	111.0720	0.000	1	111.0720	0.000	1	111.0720	0.000	1	111.0720	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a,6]-3:C[5a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a]-3:C[5a]-3:Br-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,2|C<4>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a]){1|Br<1>,1|C<3>,2|C<4>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br){1|C<4>,1|S<2>,3|C<3>}	105.3740	0.000	1	105.3740	0.000	1	105.3740	0.000	1	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	103.4530	0.000	1	106.7507	5.843	7	110.8223	16.767	16	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	106.2120	0.195	4	106.7507	5.843	7	110.8223	16.767	16	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	109.4770	2.835	2	106.7507	5.843	7	110.8223	16.767	16	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	114.3617	0.288	3	114.3617	0.083	3	110.8223	16.767	16	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	113.8028	1.368	6	113.8028	1.870	6	110.8223	16.767	16	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H){2|N<2>,3|C<3>}	115.1175	0.523	2	115.1175	0.273	2	115.2302	0.118	4	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	115.3430	0.173	2	115.3430	0.030	2	115.2302	0.118	4	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|O<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	117.1163	0.358	3	117.1163	0.128	3	117.1163	0.128	3	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a]-3:C[5a]-3:Br-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|Br<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br){1|S<2>,4|C<3>}	104.7580	0.000	1	104.7580	0.000	1	104.7580	0.000	1	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(H){1|S<2>,4|C<3>}	106.1640	0.474	3	106.1640	0.224	3	106.1640	0.224	3	111.2161	21.346	28	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a]-3:C[5a]-3:S-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC){1|S<2>,4|C<3>}	105.8890	0.000	1	105.8890	0.000	1	105.8890	0.000	1	105.8890	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	106.6793	0.363	3	106.6793	0.132	3	106.6793	0.132	3	106.6793	0.132	3	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3){1|C<3>,1|H<1>,1|N<2>}	116.8150	0.000	1	116.8150	0.000	1	115.6942	0.407	5	112.7294	20.981	10	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	115.3713	0.131	3	115.3713	0.017	3	115.6942	0.407	5	112.7294	20.981	10	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>}	115.5420	0.000	1	115.5420	0.000	1	115.6942	0.407	5	112.7294	20.981	10	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:4:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH){1|N<2>,2|C<3>}	115.2160	0.100	2	115.2160	0.010	2	115.2160	0.010	2	112.7294	20.981	10	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:2:	3:3:4:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH){1|S<2>,4|C<3>}	106.1303	0.339	3	106.1303	0.115	3	106.1303	0.115	3	112.7294	20.981	10	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:C[5a]-3:	N[5a,5a]-3:S[5a]-2:S-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[5a]S[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[5a]S[5a]C){1|S<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S){1|N<2>,3|C<3>}	117.4220	0.000	1	117.4220	0.000	1	117.4220	0.000	1	117.4220	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	109.7330	0.000	1	109.7330	0.000	1	109.7330	0.000	1	109.7330	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:C-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]){5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO){1|N<2>,3|C<3>}	107.1370	0.000	1	107.1370	0.000	1	107.1370	0.000	1	107.1370	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|N<3>,2|C<3>}	105.7290	0.000	1	105.7290	0.000	1	105.7290	0.000	1	105.7290	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:S[5a]-2:	N[5a,5a]-3:C[5a]-3:S-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC){5|C<3>}	114.2640	0.000	1	114.2640	0.000	1	114.2640	0.000	1	114.2640	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:O[5a]-2:	N[5a,5a]-3:C[5,5a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a]){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2){1|N<3>,1|O<2>,4|H<1>,5|C<3>}	109.8480	0.000	1	109.9490	0.020	2	109.9490	0.020	2	108.4374	2.529	7	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5,5a]-3:O[5a]-2:	N[5a,5a]-3:C[5,5a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5,5a]O[5a])(C[5a]C[5,5a]C[6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(O[5a]C[5a,6a]){1|C<4>,1|O<1>,1|O<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2){2|O<2>,4|H<1>,5|C<3>}	110.0500	0.000	1	109.9490	0.020	2	109.9490	0.020	2	108.4374	2.529	7	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6]-3:S[5a]-2:	N[5a,5a]-3:C[5a,6]-3:C-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a]){1|H<1>,1|O<2>,5|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O){1|C<4>,1|S<2>,4|C<3>}	108.7393	0.407	3	108.7393	0.165	3	108.7393	0.165	3	108.4374	2.529	7	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	107.5360	0.000	1	107.5360	0.000	1	107.5360	0.000	1	108.4374	2.529	7	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N){1|C<4>,1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a]){1|N<3>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH){1|N<3>,4|C<3>}	105.4100	0.000	1	105.4100	0.000	1	105.4100	0.000	1	108.4374	2.529	7	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	110.2050	0.000	1	110.2050	0.000	1	110.2050	0.000	1	109.5575	0.839	2	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<3>,2|C<3>}	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	109.5575	0.839	2	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN){1|N<3>,3|C<3>}	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|S<2>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	109.8040	0.000	1	109.8040	0.000	1	111.2090	0.560	9	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Mn<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	111.3170	0.000	1	111.3846	0.322	8	111.2090	0.560	9	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Re<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	111.0607	0.018	3	111.3846	0.322	8	111.2090	0.560	9	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Ru<6>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	111.6445	0.745	4	111.3846	0.322	8	111.2090	0.560	9	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5])	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	114.5265	0.032	2	114.5265	0.001	2	114.5265	0.001	2	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,5a]-3:N[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C-3:	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI)	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI){1|H<1>,1|N<3>,4|C<3>}	110.6690	0.000	1	110.6690	0.000	1	110.6690	0.000	1	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH){1|C<2>,1|N<3>,4|C<3>}	109.3440	0.000	1	109.3440	0.000	1	109.3440	0.000	1	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	110.2260	0.406	2	110.2260	0.165	2	109.8963	0.408	3	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	109.2370	0.000	1	109.2370	0.000	1	109.8963	0.408	3	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	110.2150	0.000	1	110.2150	0.000	1	110.2150	0.000	1	111.1179	2.233	18	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2{1|P<4>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH){1|H<1>,3|C<3>}	110.7230	0.000	1	110.7230	0.000	1	110.7230	0.000	1	110.7230	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:B[5a]-4:N[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>,4|C<4>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|N<3>}	111.1400	0.000	1	111.1400	0.000	1	111.1400	0.000	1	111.1400	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H)	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|H<1>,2|N<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>,2|N<3>}	106.6260	0.000	1	106.6260	0.000	1	106.6260	0.000	1	106.6260	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:4:3:	3:3:2:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:N-2:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]N)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN)	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]N){1|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,2|F<1>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	106.8800	0.000	1	106.8800	0.000	1	106.8800	0.000	1	106.8800	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:4:3:	3:3:2:	3:3:4:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,2|F<1>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>,2|F<1>}	107.7765	0.250	2	107.7765	0.062	2	107.9220	0.095	3	107.9220	0.095	3	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:4:3:	3:3:2:	3:3:4:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH)	N[5a,5a](C[5a,5a]C[5a]N[5a])(B[5a]N[5a]FF)(C[5a]C[5a]C){1|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,2|F<1>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	108.2130	0.000	1	108.2130	0.000	1	107.9220	0.095	3	107.9220	0.095	3	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	C[5a,6a]-3:N[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,5a]-3:H-1:	N[5a,5a](C[5a,5a]C[5a,6a]C[5a])(B[5a]C[6a]2N[5a])(C[5a]C[5a,6a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]B[5a]C[5a])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]C[5a,5a]B[5a])(H)	N[5a,5a](C[5a,5a]C[5a,6a]C[5a])(B[5a]C[6a]2N[5a])(C[5a]C[5a,6a]H){1|H<1>,7|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]B[5a]C[5a])(C[5a]N[5a]H){1|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]C[5a,5a]B[5a])(H){1|N<3>,6|C<3>}	109.2420	0.000	1	109.2420	0.000	1	109.2420	0.000	1	109.2420	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	C[5a,6]-3:N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>,2|F<1>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.8480	0.000	1	108.8480	0.000	1	108.8480	0.000	1	108.8480	0.000	1	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[5a]-4:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H)	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]H){3|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	107.5067	0.444	7	107.5067	0.197	7	107.5067	0.197	7	107.5067	0.197	7	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[5a]-4:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	N[5a,5a](B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.3320	0.040	2	107.3320	0.002	2	107.3320	0.002	2	107.3320	0.002	2	109.9409	13.571	123	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a,6]-3:	N[5a,5a]-3:N[5a,6]-3:C[6]-3:	N[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6])	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a,6])(B[5a]N[5a,6]Cl2)(C[5a]C[5a,6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6]){2|Cl<1>,3|H<1>,4|C<3>}	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){2|Cl<1>,2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a,6])(B[5a]N[5a,6]Cl2)(C[5a]C[5a,6a]H){4|C<3>}	113.3450	0.000	1	113.3450	0.000	1	113.3450	0.000	1	113.3450	0.000	1	113.8320	0.474	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:4:	3:2:2:	C[5a,5a]-3:C[5a,6]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6]-3:C[6]-4:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	C[5a,6](N[5a,5a]C[5a,5a]C[5a])(C[5a,6]S[5a]C[6])(C[6]C[6]HH)	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,5a]C[5a,5a]C[5a])(C[5a,6]S[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a]){1|Br<1>,1|C<3>,2|C<4>}	114.3190	0.000	1	114.3190	0.000	1	114.3190	0.000	1	114.3190	0.000	1	113.8320	0.474	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,5a,6a](C[5a,6a]C[5a,6a]C[6a])2(N[5a,5a]C[5a,6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,5a,6a](C[5a,6a]C[5a,6a]C[6a])2(N[5a,5a]C[5a,6a]2){2|H<1>,5|C<3>}	107.3275	1.001	2	107.1080	0.692	11	107.1080	0.692	11	107.1080	0.692	11	107.1080	0.692	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,5a,6a](C[5a,6a]C[5a,6a]C[6a])2(N[5a,5a]C[5a,6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,5a,6a](C[5a,6a]C[5a,6a]C[6a])2(N[5a,5a]C[5a,6a]2){1|N<2>,2|H<1>,4|C<3>}	106.9473	0.840	3	107.1080	0.692	11	107.1080	0.692	11	107.1080	0.692	11	107.1080	0.692	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,5a,6a](C[5a,6a]C[5a,6a]C[6a])2(N[5a,5a]C[5a,6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,5a,6a](C[5a,6a]C[5a,6a]C[6a])2(N[5a,5a]C[5a,6a]2){2|H<1>,5|C<3>}	107.1152	0.931	6	107.1080	0.692	11	107.1080	0.692	11	107.1080	0.692	11	107.1080	0.692	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:O[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]O[5a])(N[5a]C[5a])	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(O[5a]C[5a,6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]O[5a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(O[5a]C[5a,6a])(N[5a]C[5a]){3|C<3>}	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a])	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	116.8000	0.000	1	116.8000	0.000	1	116.8000	0.000	1	116.8000	0.000	1	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a,6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a,6a]){1|C<4>,4|C<3>}	108.1350	0.000	1	108.1350	0.000	1	108.1350	0.000	1	109.5517	1.549	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(N[5a]C[5a])	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]){3|C<3>}	110.0510	0.000	1	110.2600	0.087	2	110.2600	0.087	2	109.5517	1.549	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(N[5a]C[5a])	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]){3|C<3>}	110.4690	0.000	1	110.2600	0.087	2	110.2600	0.087	2	109.5517	1.549	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(N[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(C[5a]N[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(N[5a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(C[5a]N[5a]C){2|C<3>}	112.7135	0.390	2	112.7135	0.152	2	112.7680	0.085	3	112.7680	0.085	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(N[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a,6a]N)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a,6a]N){4|C<3>}	112.8770	0.000	1	112.8770	0.000	1	112.7680	0.085	3	112.7680	0.085	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	105.8195	0.163	2	105.8195	0.027	2	106.0066	0.095	10	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	106.0190	0.000	1	106.0190	0.000	1	106.0066	0.095	10	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	106.1282	0.460	4	106.1282	0.212	4	106.0066	0.095	10	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|O<1>,3|C<3>}	105.9650	0.170	3	105.9650	0.029	3	106.0066	0.095	10	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|Br<1>,1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|Br<1>,3|C<3>}	115.3520	0.000	1	115.3520	0.000	1	114.6171	0.269	16	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	114.7900	0.611	3	114.7900	0.373	3	114.6171	0.269	16	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	114.2760	0.000	1	114.2760	0.000	1	114.6171	0.269	16	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	114.9680	0.277	3	114.9680	0.076	3	114.6171	0.269	16	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	113.9360	0.000	1	113.9360	0.000	1	114.6171	0.269	16	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){3|C<3>}	114.3146	0.515	5	114.3146	0.265	5	114.6171	0.269	16	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){1|C<4>,2|C<3>}	114.7310	0.129	2	114.7310	0.017	2	114.6171	0.269	16	111.3053	18.446	26	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[5a]S[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[5a]S[5a]C){1|S<1>,2|C<3>}	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	106.2417	0.289	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H){1|O<1>,3|C<3>}	106.0370	0.000	1	106.0370	0.000	1	105.9365	0.020	2	106.2417	0.289	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	105.8360	0.000	1	105.8360	0.000	1	105.9365	0.020	2	106.2417	0.289	3	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a]){1|H<1>,3|C<3>}	111.2880	0.000	1	111.2880	0.000	1	111.2880	0.000	1	108.9506	4.327	5	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:S[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|S<2>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,3|C<3>}	108.5990	0.000	1	108.5990	0.000	1	108.5990	0.000	1	108.9506	4.327	5	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a]){2|H<1>,4|C<3>}	109.9500	0.000	1	109.9500	0.000	1	108.2887	5.203	3	108.9506	4.327	5	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a]){1|N<3>,3|C<3>}	109.2280	0.000	1	109.2280	0.000	1	108.2887	5.203	3	108.9506	4.327	5	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]){5|C<3>}	105.6880	0.000	1	105.6880	0.000	1	108.2887	5.203	3	108.9506	4.327	5	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F){1|F<1>,1|O<2>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	106.8510	0.000	1	106.8510	0.000	1	106.8510	0.000	1	108.7026	1.607	9	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<2>,3|C<3>}	110.2930	0.000	1	110.2930	0.000	1	109.6710	0.774	2	108.7026	1.607	9	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	109.0490	0.000	1	109.0490	0.000	1	109.6710	0.774	2	108.7026	1.607	9	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a]-3:N[5a,5a]-3:N[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|N<2>,1|N<3>,4|C<3>}	107.9800	0.025	2	107.9800	0.001	2	107.9800	0.001	2	108.7026	1.607	9	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a]){3|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){4|C<3>}	109.1750	0.000	1	109.1750	0.000	1	110.0150	1.411	2	108.7026	1.607	9	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a]){3|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){4|C<3>}	110.8550	0.000	1	110.8550	0.000	1	110.0150	1.411	2	108.7026	1.607	9	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	N[5a,5a]-3:C[6a,6a]-3:C[5a,6a]-3:	C[5a]-3:N[5a,5a]-3:N[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|N<3>,2|H<1>,6|C<3>}	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|N<2>,1|N<3>,4|C<3>}	108.0700	0.279	2	108.0700	0.078	2	108.0700	0.078	2	108.7026	1.607	9	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a,6]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6])	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a,6])(B[5a]N[5a,6]Cl2)(C[5a]C[5a,6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6]){2|Cl<1>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a,6])(B[5a]N[5a,6]Cl2)(C[5a]C[5a,6a]H){4|C<3>}	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a,5a]-3:	N[5a,5a]-3:C[5a,6]-3:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,5a]C[5a,5a]B[5a])	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(N[5a]C[5a,6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,5a]C[5a,5a]B[5a]){1|H<1>,1|N<3>,2|F<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(N[5a]C[5a,6a]){1|H<1>,2|F<1>,4|C<3>}	104.6870	0.000	1	104.6870	0.000	1	104.6870	0.000	1	104.6870	0.000	1	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[5]C)	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[5]C){1|Fe<10>,2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H){1|H<1>,2|C<4>,4|C<3>}	106.9090	0.000	1	106.9090	0.000	1	106.9475	0.017	4	106.9475	0.017	4	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:B[5a]-4:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2)	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]C[5a])(B[5a]N[5a,6]C[6a]2){2|H<1>,8|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H){1|H<1>,6|C<3>}	106.9603	0.159	3	106.9603	0.025	3	106.9475	0.017	4	106.9475	0.017	4	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6a]-3:B[5a]-4:C[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2)	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]2N[5a])(C[5a,5a]C[5a]2){3|H<1>,7|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a]B[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H){5|C<3>}	107.1305	0.142	2	107.1305	0.020	2	107.1305	0.020	2	107.1305	0.020	2	109.9443	13.007	59	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a,6a]C[5a,6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](N[5a,5a]C[5a,5a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	146.5930	0.000	1	146.5930	0.000	1	146.5930	0.000	1	146.5930	0.000	1	146.5930	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:N-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH){1|C<3>,1|H<1>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){2|N<3>}	108.8430	0.000	1	108.8430	0.000	1	108.8430	0.000	1	108.8430	0.000	1	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:2:4:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:C-4:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<4>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<4>}	106.1150	0.136	2	106.1150	0.018	2	106.1150	0.018	2	106.1150	0.018	2	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]N[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|S<2>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	106.3770	0.000	1	106.3770	0.000	1	106.3770	0.000	1	105.9491	0.098	14	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|F<1>,1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	105.7950	0.023	2	105.9162	0.090	13	105.9162	0.090	13	105.9491	0.098	14	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	106.2250	0.000	1	105.9162	0.090	13	105.9162	0.090	13	105.9491	0.098	14	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	106.0500	0.000	1	105.9162	0.090	13	105.9162	0.090	13	105.9491	0.098	14	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	106.0440	0.000	1	105.9162	0.090	13	105.9162	0.090	13	105.9491	0.098	14	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	105.6960	0.000	1	105.9162	0.090	13	105.9162	0.090	13	105.9491	0.098	14	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	105.9007	0.382	7	105.9162	0.090	13	105.9162	0.090	13	105.9491	0.098	14	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:3:2:	C[5a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,3|C<3>,3|H<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>}	108.8257	0.768	3	108.8257	0.590	3	108.5793	0.636	4	108.5793	0.636	4	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:2:	3:3:2:	C[5a]-3:C[5a,5a]-3:N[5a]-2:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|C<3>,2|H<1>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>}	107.8400	0.000	1	107.8400	0.000	1	108.5793	0.636	4	108.5793	0.636	4	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<3>}	116.9890	0.000	1	116.9890	0.000	1	116.2630	0.410	3	116.2630	0.410	3	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	115.7790	0.000	1	115.7790	0.000	1	116.2630	0.410	3	116.2630	0.410	3	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<3>}	116.0210	0.000	1	116.0210	0.000	1	116.2630	0.410	3	116.2630	0.410	3	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a,5a]-3:C-3:	C[5a,6a]-3:N[5a,5a]-3:N[5a]-3:	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(N[5a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a]N[5a])(N[5a]N[5a]C)	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(N[5a]N[5a]){1|C<4>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a]N[5a])(N[5a]N[5a]C){1|H<1>,3|C<3>}	112.2320	0.358	2	112.2320	0.128	2	112.2320	0.128	2	112.2320	0.128	2	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:1:	3:2:2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|H<1>}	106.5370	0.000	1	106.5370	0.000	1	110.3915	29.714	2	110.3915	29.714	2	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:1:	3:2:2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|H<1>}	114.2460	0.000	1	114.2460	0.000	1	110.3915	29.714	2	110.3915	29.714	2	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){3|C<3>}	105.1430	0.000	1	104.3936	0.225	5	104.3936	0.225	5	104.3936	0.225	5	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[6a]-3:N[5a]-2:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){3|C<3>}	104.2062	0.258	4	104.3936	0.225	5	104.3936	0.225	5	104.3936	0.225	5	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|S<2>,3|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	106.7575	0.847	6	106.7575	0.718	6	106.7575	0.718	6	107.7879	9.236	8	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|Br<1>,1|H<1>,1|N<2>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	115.0970	0.000	1	115.0970	0.000	1	115.0970	0.000	1	107.7879	9.236	8	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|S<2>,2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	106.6610	0.000	1	106.6610	0.000	1	106.6610	0.000	1	107.7879	9.236	8	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H){1|O<1>,3|C<3>}	109.6770	0.000	1	109.6770	0.000	1	109.6770	0.000	1	109.6770	0.000	1	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	109.5530	0.000	1	109.5530	0.000	1	109.9805	0.366	2	109.9337	0.189	3	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2{1|P<4>,3|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	110.4080	0.000	1	110.4080	0.000	1	109.9805	0.366	2	109.9337	0.189	3	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C){2|C<3>,2|H<1>}	109.8400	0.000	1	109.8400	0.000	1	109.8400	0.000	1	109.9337	0.189	3	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:4:	3:2:2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])(CH3)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	112.2130	1.305	2	112.2130	1.704	2	112.2130	1.704	2	112.2130	1.704	2	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:4:2:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[3]-4:N[5a]-2:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[3]C[3]2H)(N[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3]){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[3]C[3]2H)(N[5a]N[5a]){1|S<2>,2|C<3>,4|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){1|C<4>,2|C<3>}	105.4920	0.024	2	105.4920	0.001	2	105.4920	0.001	2	105.4920	0.001	2	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:4:3:	3:3:1:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>,2|N<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|N<3>}	106.7670	0.000	1	106.7670	0.000	1	106.7670	0.000	1	106.7670	0.000	1	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a,6]-3:N[5a,5a]-3:N[5a]-2:	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]2)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(N[5a]C[5a])	N[5a,5a](C[5a,5a]C[5a,6]N[5a])(B[5a]N[5a,6]FF)(C[5a]C[5a]2){1|S<2>,4|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<3>,1|S<2>,2|F<1>,4|C<3>}	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(N[5a]C[5a]){1|H<1>,2|F<1>,4|C<3>}	105.4270	0.000	1	105.4270	0.000	1	105.4270	0.000	1	105.4270	0.000	1	107.9229	11.140	51	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[5a,6,6]-3:P[3x6]-3:C[5a]-3:	N[5a,6,6]-3:C[3x6]-4:C[5a]-3:	N[5a,6,6]-3:C[5a]-3:H-1:	N[5a,6,6](C[5a,6,6]C[3x6]C[5a])(P[3x6]N[5a,6,6]2)(C[5a]C[5a]H)	C[5a,6,6](N[5a,6,6]P[3x6]C[5a])(C[3x6]C[5a,6,6]2H)(C[5a]C[5a]H)	C[5a](N[5a,6,6]C[5a,6,6]P[3x6])(C[5a]C[5a]H)(H)	N[5a,6,6](C[5a,6,6]C[3x6]C[5a])(P[3x6]N[5a,6,6]2)(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6,6](N[5a,6,6]P[3x6]C[5a])(C[3x6]C[5a,6,6]2H)(C[5a]C[5a]H){2|C<3>,2|H<1>,2|N<3>}	C[5a](N[5a,6,6]C[5a,6,6]P[3x6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	108.5963	0.109	3	108.5963	0.012	3	108.5963	0.012	3	108.5963	0.012	3	108.5963	0.012	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	B[6,6,6a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[6,6,6a]N[5a,6,6a]2)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](B[6,6,6a]N[5a,6,6a]2)(C[5a,6]C[5a]C[6])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	115.5695	0.025	2	115.5695	0.001	2	115.5695	0.001	2	114.4307	3.891	3	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6](C[6,6,6a]C[6,6a,6a]C[6,6,6a])(C[5a,6]C[6,6a]C[5a])2	C[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6,6a]C[6,6,6a]C[6a])(C[5a]C[5a]C[6a])	N[5a,6,6](C[6,6,6a]C[6,6a,6a]C[6,6,6a])(C[5a,6]C[6,6a]C[5a])2{8|C<3>}	C[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,8|C<3>}	C[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6,6a]C[6,6,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,8|C<3>}	112.1530	0.000	1	112.1530	0.000	1	112.1530	0.000	1	114.4307	3.891	3	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	112.3860	0.000	1	112.3860	0.000	1	113.3510	0.701	3	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	113.8335	0.067	2	113.8335	0.005	2	113.3510	0.701	3	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6]N[6])2(B[3x6]N[5a,6,6]2C)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6]N[6])2(B[3x6]N[5a,6,6]2C){2|C<2>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|C<3>,1|N<2>,2|N<3>,3|C<2>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|C<3>,1|N<2>,2|N<3>,3|C<2>}	113.5263	0.300	6	113.5263	0.090	6	113.5263	0.090	6	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,1|O<2>,2|N<3>,4|C<3>}	112.1815	0.907	6	112.1815	0.823	6	112.1815	0.823	6	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	113.2960	0.000	1	113.5418	0.201	5	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	113.6490	0.593	3	113.5418	0.201	5	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.4660	0.000	1	113.5418	0.201	5	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2C)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2C){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<2>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<2>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.1697	0.348	12	113.1697	0.121	12	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	113.6187	0.264	3	113.5384	0.234	26	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.3599	0.445	17	113.5384	0.234	26	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	114.0040	0.372	6	113.5384	0.234	26	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.1450	0.000	1	112.8386	0.186	10	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,2|F<1>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,2|F<1>,2|N<3>,3|C<3>}	112.8046	0.443	9	112.8386	0.186	10	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	113.6203	0.501	21	113.0464	0.361	184	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	112.9724	0.574	163	113.0464	0.361	184	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2S)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2S){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	113.6670	0.583	3	113.6670	0.340	3	113.1153	0.354	240	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:Ge[4x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(Ge[4x6]N[5a,6,6]3)	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(Ge[4x6]N[5a,6,6]3){8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	109.8100	1.609	2	109.8100	2.590	2	109.8100	2.590	2	113.0801	0.473	257	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6](C[5a,6]C[5a,6a]C[6])2(B[3x6]N[5a,6,6]2O)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a])	N[5a,6,6](C[5a,6]C[5a,6a]C[6])2(B[3x6]N[5a,6,6]2O){8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a]){1|H<1>,1|O<2>,2|N<3>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a]){1|H<1>,1|O<2>,2|N<3>,6|C<3>}	114.5863	0.094	3	114.5863	0.009	3	114.5863	0.009	3	113.8792	2.006	4	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:B[6,6]-4:	N[5a,6,6]-3:C[5a,6a]-3:C[6,6a]-3:	N[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6](C[5a,6]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6a]C[6])(B[6,6]N[5a,6]O[6]C)	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]H)	N[5a,6,6](C[5a,6]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6a]C[6])(B[6,6]N[5a,6]O[6]C){1|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|N<3>,1|O<2>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	113.8792	2.006	4	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6,6]-4:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6]C[5a])(B[6,6]N[5a,6]O[6]F)(C[5a,6]C[5a]N[6])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6]C[5a])(B[6,6]N[5a,6]O[6]F)(C[5a,6]C[5a]N[6]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H){1|F<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6,6]-4:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:C[6,6a]-3:	N[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6](C[5a,6]C[5a,6a]C[6,6a])(B[6,6]N[5a,6]C[6]O[6])(C[5a,6]C[5a,6a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]H)	N[5a,6,6](C[5a,6]C[5a,6a]C[6,6a])(B[6,6]N[5a,6]C[6]O[6])(C[5a,6]C[5a,6a]C[6]){1|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|N<3>,1|O<2>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]H){1|H<1>,1|N<3>,1|O<2>,5|C<3>}	111.4960	0.000	1	111.4960	0.000	1	111.4960	0.000	1	111.4960	0.000	1	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:2:	3:3:2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](B[3x6]N[5a,6,6]2C[5])(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2C[5])(C[5a,6]C[5a,6a]N[6])2{1|Fe<10>,2|C<4>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.3887	0.207	6	113.3887	0.043	6	113.0797	0.332	14	111.9894	2.211	23	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:2:	3:3:2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](B[3x6]N[5a,6,6]2N[5])(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2N[5])(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	112.6770	0.680	6	112.6770	0.463	6	113.0797	0.332	14	111.9894	2.211	23	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:2:	3:3:2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](B[3x6]N[5a,6,6]N[5,6,6]Cl)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]N[5,6,6]Cl)(C[5a,6]C[5a,6a]N[6])2{6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5,6]){1|Cl<1>,1|C<4>,1|F<1>,1|N<2>,2|C<3>,2|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	113.3610	0.293	2	113.3610	0.086	2	113.0797	0.332	14	111.9894	2.211	23	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:2:	3:3:2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{1|C<4>,5|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|N<2>,1|O<2>,2|C<3>,2|N<3>}	110.2260	0.000	1	110.1675	0.263	6	110.2934	0.226	9	111.9894	2.211	23	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:2:	3:3:2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{2|C<4>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	110.1558	0.573	5	110.1675	0.263	6	110.2934	0.226	9	111.9894	2.211	23	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:2:	3:3:2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<2>,1|O<2>,2|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<2>,1|O<2>,2|N<3>,4|C<3>}	110.5453	0.319	3	110.5453	0.102	3	110.2934	0.226	9	111.9894	2.211	23	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](B[3x6]N[5a,6,6]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,4|C<3>}	109.6017	0.727	7	109.6017	0.528	7	109.6017	0.528	7	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]2C)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](B[3x6]N[5a,6,6]2C)(C[5a,6]C[5a]C[6])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,5|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,5|C<3>}	111.7730	0.413	3	111.7730	0.171	3	112.1122	0.335	51	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]2C[6a])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](B[3x6]N[5a,6,6]2C[6a])(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,5|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,5|C<3>}	111.6387	0.317	3	111.6387	0.101	3	112.1122	0.335	51	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]2F)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](B[3x6]N[5a,6,6]2F)(C[5a,6]C[5a]C[6])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|F<1>,1|H<1>,2|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|F<1>,1|H<1>,2|N<3>,4|C<3>}	112.2792	0.469	6	112.2792	0.220	6	112.1122	0.335	51	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]2H)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](B[3x6]N[5a,6,6]2H)(C[5a,6]C[5a]C[6])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|C<3>}	112.4261	0.540	9	112.4261	0.291	9	112.1122	0.335	51	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[5a])(C[5a]C[5a]H)	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]C[6])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[5a])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|S<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[5a])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|S<2>,2|N<3>,3|C<3>}	111.7203	0.313	3	111.7203	0.098	3	112.1122	0.335	51	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C)	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]C[6])2{2|C<4>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|N<3>,4|C<3>}	113.1403	0.291	3	113.1403	0.085	3	112.1122	0.335	51	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]C[6])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|N<3>,4|C<3>}	111.9748	0.521	24	111.9748	0.271	24	112.1122	0.335	51	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[6,6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:C[6,6a]-3:	N[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6](B[6,6]N[5a,6]C[6a]O[6])(C[5a,6]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]H)	N[5a,6,6](B[6,6]N[5a,6]C[6a]O[6])(C[5a,6]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6a]C[6]){1|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|N<3>,1|O<2>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]H){1|H<1>,1|N<3>,1|O<2>,5|C<3>}	112.1420	0.000	1	112.1420	0.000	1	112.1420	0.000	1	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	Ga[5,3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6])(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,4|C<3>}	109.4260	0.363	2	109.4260	0.132	2	109.4260	0.132	2	111.7365	1.166	61	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:2:	3:3:2:	Ga[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,5a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,5a]-3:N[6]-2:	N[5a,6,6](Ga[4x6]N[5a,6,6]3Cl)(C[5a,6]C[5a,5a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6])	N[5a,6,6](Ga[4x6]N[5a,6,6]3Cl)(C[5a,6]C[5a,5a]N[6])2{2|N<2>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6]){1|Cl<1>,1|C<3>,1|S<2>,2|N<2>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6]){1|Cl<1>,1|C<3>,1|S<2>,2|N<2>,3|N<3>}	109.2576	0.448	5	109.2576	0.200	5	109.2576	0.200	5	109.2393	0.162	6	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:2:	3:3:2:	In[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Fe<8>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Fe<8>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	109.1480	0.000	1	109.1480	0.000	1	109.1480	0.000	1	109.2393	0.162	6	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[3x6]N[5a,6,6]N[6]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ga[3x6]N[5a,6,6]N[6]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<2>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,2|O<2>,4|C<3>}	107.5780	0.113	2	107.5780	0.013	2	107.5780	0.013	2	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	105.4173	0.144	3	105.4173	0.021	3	106.1825	0.288	11	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2{3|H<1>,7|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>,3|N<3>}	106.5060	0.035	2	106.5060	0.001	2	106.1825	0.288	11	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]P)(C[5a]C[5a]H)	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2{1|P<4>,2|H<1>,7|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]P)(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>,3|N<3>}	106.7105	0.093	2	106.7105	0.009	2	106.1825	0.288	11	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2{1|C<4>,2|H<1>,7|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|O<2>,3|C<3>,3|N<3>}	106.5525	0.016	2	106.3307	0.071	4	106.1825	0.288	11	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6,6](Ga[4x6]N[5a,6,6]3O)(C[5a,6]C[5a]C[6])2{2|C<4>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>,3|N<3>}	106.1090	0.132	2	106.3307	0.071	4	106.1825	0.288	11	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<3>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<3>,3|N<3>,4|C<3>}	107.9190	1.714	2	107.9190	2.938	2	107.9190	2.938	2	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ge[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ge[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,5|C<3>}	107.2645	0.483	2	107.2645	0.233	2	107.3957	0.368	6	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ge[3x6]N[5a,6,6]O[6]2Cl)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ge[3x6]N[5a,6,6]O[6]2Cl)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|N<3>,2|H<1>,2|O<2>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|N<3>,2|O<2>,4|C<3>}	107.4613	0.721	4	107.4613	0.519	4	107.3957	0.368	6	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ge[4x6]N[5a,6,6]3N[6])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ge[4x6]N[5a,6,6]3N[6])(C[5a,6]C[5a]C[6])2{10|C<3>,2|H<1>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>,4|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>,4|N<3>}	107.5670	0.274	4	107.5670	0.075	4	107.5670	0.075	4	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]C)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]C)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|N<3>,4|C<3>}	106.9988	0.344	4	106.9988	0.118	4	107.2315	0.267	22	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]C[6a])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]C[6a])(C[5a,6]C[5a]C[6])2{10|C<3>,2|H<1>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	107.2425	0.169	2	107.2425	0.029	2	107.2315	0.267	22	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]F)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]F)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|F<1>,1|H<1>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|F<1>,1|H<1>,3|N<3>,4|C<3>}	107.3675	0.351	2	107.3675	0.124	2	107.2315	0.267	22	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Ge[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ge[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	107.2771	0.608	14	107.2771	0.370	14	107.2315	0.267	22	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	In[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](In[4x6]N[5a,6,6]3C[5])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H)	N[5a,6,6](In[4x6]N[5a,6,6]3C[5])(C[5a,6]C[5a]C[6])2{1|Fe<10>,2|H<1>,4|C<4>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H){1|Fe<10>,1|H<1>,2|C<3>,3|C<4>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H){1|Fe<10>,1|H<1>,2|C<3>,3|C<4>,3|N<3>}	107.4433	0.257	4	107.4433	0.066	4	107.6628	0.249	12	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	In[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](In[4x6]N[5a,6,6]3Cl)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6,6](In[4x6]N[5a,6,6]3Cl)(C[5a,6]C[5a]C[6])2{2|C<4>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|Cl<1>,1|C<4>,2|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|Cl<1>,1|C<4>,2|C<3>,3|N<3>}	107.7726	0.568	8	107.7726	0.322	8	107.6628	0.249	12	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	P[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]C[6a])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]C[6a])(C[5a,6]C[5a]C[6])2{10|C<3>,2|H<1>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	104.7160	0.000	1	104.7160	0.000	1	104.1227	0.234	4	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	P[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]C[6a])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]C[6a])(C[5a,6]C[5a]C[6])2{10|C<3>,2|H<1>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	103.9250	0.342	3	103.9250	0.117	3	104.1227	0.234	4	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Si[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Si[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Si[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,5|C<3>}	107.0515	0.694	2	107.0515	0.481	2	107.0040	0.165	4	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:3:	3:3:3:	Si[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Si[3x6]N[5a,6,6]O[6]2O)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Si[3x6]N[5a,6,6]O[6]2O)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>,3|O<2>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,3|O<2>,4|C<3>}	106.9565	0.076	2	106.9565	0.006	2	107.0040	0.165	4	107.0030	1.044	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|C<2>,1|H<1>,1|N<2>,2|C<3>,2|I<1>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	108.6540	0.000	1	108.6540	0.000	1	108.6540	0.000	1	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](Ge[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	108.2840	0.272	2	108.2840	0.074	2	108.4344	0.094	7	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	108.6837	0.277	3	108.6837	0.077	3	108.4344	0.094	7	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](Ge[4x6]N[5a,6,6]3N[6]2)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3N[6]2)(C[5a,6]C[5a,6a]N[6])2{12|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,5|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,5|N<3>}	108.2110	0.047	2	108.2110	0.002	2	108.4344	0.094	7	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	108.3735	0.961	2	108.3735	0.923	2	108.3735	0.923	2	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](Si[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Si[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	106.5555	0.196	2	106.5555	0.038	2	107.0630	0.354	57	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	107.0730	0.606	53	107.0815	0.357	55	107.0630	0.354	57	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,1|S<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,1|S<2>,2|O<2>,3|C<3>,3|N<3>}	107.3065	0.286	2	107.0815	0.357	55	107.0630	0.354	57	107.2691	0.570	67	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	Ga[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ga[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|O<3>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|O<3>,3|N<3>,4|C<3>}	106.5810	0.452	4	106.6328	0.134	6	106.6328	0.134	6	106.5258	0.172	24	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	Ga[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Ga[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Ga[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<1>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<1>,3|N<3>,4|C<3>}	106.7365	0.159	2	106.6328	0.134	6	106.6328	0.134	6	106.5258	0.172	24	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	P[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](P[4x6]N[5a,6,6]3CO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6,6](P[4x6]N[5a,6,6]3CO)(C[5a,6]C[5a]C[6])2{2|C<4>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|O<2>,2|C<3>,2|C<4>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|O<2>,2|C<3>,2|C<4>,3|N<3>}	106.0807	0.284	4	106.0807	0.080	4	106.2830	0.192	8	106.5258	0.172	24	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	P[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](P[4x6]N[5a,6,6]3C[6a]O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6,6](P[4x6]N[5a,6,6]3C[6a]O)(C[5a,6]C[5a]C[6])2{2|C<4>,2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|O<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|O<2>,3|C<3>,3|N<3>}	106.4853	0.509	4	106.4853	0.259	4	106.2830	0.192	8	106.5258	0.172	24	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|F<1>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|F<1>,3|N<3>,4|C<3>}	106.0100	0.031	2	106.0100	0.001	2	106.6373	0.204	7	106.5258	0.172	24	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	106.8882	0.174	5	106.8882	0.030	5	106.6373	0.204	7	106.5258	0.172	24	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:3:	3:3:3:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6](Si[4x6]N[5a,6,6]3O[5]2)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6](Si[4x6]N[5a,6,6]3O[5]2)(C[5a,6]C[5a]C[6])2{2|H<1>,4|C<4>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<3>,3|N<3>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<3>,3|N<3>,4|C<3>}	106.6993	0.048	3	106.6993	0.002	3	106.6993	0.002	3	106.5258	0.172	24	110.9753	8.003	514	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	N[5a,6,6a]-3:C[5a]-3:H-1:	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,6|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,2|H<1>,6|C<3>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>,2|C<4>}	108.9920	0.888	2	109.1220	0.243	6	109.0065	0.220	10	109.0065	0.220	10	109.0065	0.220	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	N[5a,6,6a]-3:C[5a]-3:H-1:	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,8|C<3>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,3|C<3>}	109.1905	0.579	2	109.1220	0.243	6	109.0065	0.220	10	109.0065	0.220	10	109.0065	0.220	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	N[5a,6,6a]-3:C[5a]-3:H-1:	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>,2|N<3>,4|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,4|H<1>,5|C<3>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>,2|C<4>}	109.3280	0.000	1	109.1220	0.243	6	109.0065	0.220	10	109.0065	0.220	10	109.0065	0.220	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	N[5a,6,6a]-3:C[5a]-3:H-1:	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){2|C<4>,2|N<3>,3|C<3>,3|H<1>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,3|H<1>,6|C<3>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>,2|C<4>}	109.0390	0.000	1	109.1220	0.243	6	109.0065	0.220	10	109.0065	0.220	10	109.0065	0.220	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	N[5a,6,6a]-3:C[5a]-3:H-1:	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|N<3>,4|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,6|C<3>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,3|C<3>}	108.9780	0.000	1	108.9780	0.000	1	109.0065	0.220	10	109.0065	0.220	10	109.0065	0.220	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	N[5a,6,6a]-3:C[5a]-3:H-1:	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]N[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]N[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,4|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|N<2>,2|H<1>,6|C<3>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|N<2>,2|C<3>}	109.0170	0.000	1	109.0170	0.000	1	109.0065	0.220	10	109.0065	0.220	10	109.0065	0.220	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	N[5a,6,6a]-3:C[5a]-3:H-1:	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]O[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]O[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|O<2>,2|C<3>}	108.6690	0.677	2	108.6690	0.459	2	109.0065	0.220	10	109.0065	0.220	10	109.0065	0.220	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6,6a]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6a])	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C)	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a]){1|C<4>,7|C<3>}	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,5|C<3>}	111.0710	0.000	1	111.0710	0.000	1	110.8237	0.205	3	110.8380	0.138	4	110.8380	0.138	4	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6,6a]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6a])	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a]){1|H<1>,7|C<3>}	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	110.3010	0.000	1	110.7000	0.318	2	110.8237	0.205	3	110.8380	0.138	4	110.8380	0.138	4	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6,6a]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6a])	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a]){2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	111.0990	0.000	1	110.7000	0.318	2	110.8237	0.205	3	110.8380	0.138	4	110.8380	0.138	4	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a,6a]-3:C[5a,6]-3:C[5a,6a]-3:	N[5a,6,6a]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6]C[6,6a]C[5a])(C[5a,6a]C[5a]C[6a])	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6]C[6,6a]C[5a])(C[5a,6a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	110.8810	0.000	1	110.8810	0.000	1	110.8810	0.000	1	110.8380	0.138	4	110.8380	0.138	4	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	B[6,6,6a]-3:C[5a,6a]-3:C[5a,6]-3:	N[5a,6,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6,6a]-3:C[6]-3:C[5a]-3:	N[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[5a,6,6])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6,6a]B[6,6,6a]C[5a,6])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6](N[5a,6,6a]B[6,6,6a]C[5a,6a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[5a,6,6])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6,6a]B[6,6,6a]C[5a,6])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	C[5a,6](N[5a,6,6a]B[6,6,6a]C[5a,6a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	115.1467	0.247	4	115.1467	0.061	4	115.1467	0.061	4	112.9093	4.886	11	112.9093	4.886	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6,6a]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6,6a]-3:C[5a,6a]-3:C[6]-3:	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a,6a]C[6])	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a,6a]C[6]){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6,6a]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6](N[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	112.9093	4.886	11	112.9093	4.886	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6,6a,6a]-3:C[5a,6]-3:	N[5a,6,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6,6a]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6a](C[5a,6a]C[6a,6a]C[5a])(C[6,6a,6a]C[6,6a,6a]2)(C[5a,6]C[6,6a]C[5a])	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[6a,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a])	N[5a,6,6a](C[5a,6a]C[6a,6a]C[5a])(C[6,6a,6a]C[6,6a,6a]2)(C[5a,6]C[6,6a]C[5a]){8|C<3>}	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[6a,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,8|C<3>}	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,8|C<3>}	112.4160	0.000	1	112.4160	0.000	1	112.4160	0.000	1	112.9093	4.886	11	112.9093	4.886	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6,6a,6a]-3:C[5a,6a]-3:C[5a,6]-3:	N[5a,6,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6,6a]-3:C[6]-3:C[5a]-3:	N[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6]C[6a]C[6])(C[5a]C[5a]H)	N[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6]){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6]C[6a]C[6])(C[5a]C[5a]H){1|H<1>,6|C<3>}	115.0860	0.000	1	115.0860	0.000	1	115.0860	0.000	1	112.9093	4.886	11	112.9093	4.886	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6,6a,6a]-3:C[5a,6a]-3:C[5a,6]-3:	N[5a,6,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6,6a]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6,6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[6,6a]C[5a])	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[6a,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6,6a]C[6a])(C[5a]C[5a]C[6a])	N[5a,6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6,6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[6,6a]C[5a]){8|C<3>}	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[6a,6a]C[6,6a,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,8|C<3>}	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,8|C<3>}	111.6040	0.000	1	111.6040	0.000	1	110.8618	0.309	4	112.9093	4.886	11	112.9093	4.886	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6,6a,6a]-3:C[5a,6a]-3:C[5a,6]-3:	N[5a,6,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6,6a]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[6,6a]C[5a])	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]C[6a])	N[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[6,6a]C[5a]){8|C<3>}	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,8|C<3>}	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,8|C<3>}	110.6143	0.310	3	110.6143	0.096	3	110.8618	0.309	4	112.9093	4.886	11	112.9093	4.886	11	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5,5a]	C[5a,6]	3:3:4:	3:3:4:	3:3:3:	C[5,5a]-3:C[5a,6]-3:B[6]-4:	C[5,5a]-3:N[5a,6]-3:C[5]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5,5a]C[5,5a]C[5])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5,5a](C[5,5a]C[5,5a]C[5a])(N[5a,6]C[5a,6]B[6])(C[5]C[5,5a]CC)	C[5a,6](N[5a,6]C[5,5a]B[6])(C[5a]C[5,5a]H)(C[6]C[5a,6]H)	N[5a,6](C[5,5a]C[5,5a]C[5])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){2|C<4>,2|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(N[5a,6]C[5a,6]B[6])(C[5]C[5,5a]CC){1|H<1>,2|C<3>,2|F<1>,2|N<3>}	C[5a,6](N[5a,6]C[5,5a]B[6])(C[5a]C[5,5a]H)(C[6]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	106.0310	0.000	1	106.0310	0.000	1	106.0310	0.000	1	106.0310	0.000	1	107.6077	2.489	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5,5a]	C[5a,6]	3:4:3:	3:3:2:	3:3:4:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6])	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	C[5a,6](N[5a,6]C[5,5a]C[6,6])(C[5a]N[5,5a]N)(C[6]O[6]HH)	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	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>}	107.6060	0.000	1	107.6060	0.000	1	108.3960	1.248	2	108.3960	1.248	2	107.6077	2.489	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5,5a]	C[5a,6]	3:4:3:	3:3:2:	3:3:4:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6])	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	C[5a,6](N[5a,6]C[5,5a]C[6,6])(C[5a]N[5,5a]N)(C[6]C[6]HH)	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,4|C<4>}	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>}	109.1860	0.000	1	109.1860	0.000	1	108.3960	1.248	2	108.3960	1.248	2	107.6077	2.489	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,5a]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,5a]-3:C[5a,6]-3:C[6]-3:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]N[5a]C[6])(C[6]C[6]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a,5a]C[6])(N[5a]C[5a,5a])(C[6]C[6]H)	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]N[5a]C[6])(C[6]C[6]H){2|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]C[6])(N[5a]C[5a,5a])(C[6]C[6]H){1|N<3>,2|C<3>,2|H<1>}	103.6660	0.000	1	103.6660	0.000	1	103.6660	0.000	1	103.6660	0.000	1	105.9145	0.845	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,5a]	C[5a,6]	3:3:4:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a]-3:N[5a,6]-3:O[5a]-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(O[5a]C[5a,6a])	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H)	N[5a,6](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(O[5a]C[5a,6a]){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H){1|N<3>,1|O<2>,2|F<1>,4|C<3>}	104.1610	0.204	2	104.1610	0.041	2	104.1610	0.041	2	105.0130	0.625	5	105.9145	0.845	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,5a]	C[5a,6]	3:3:4:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a]-3:N[5a,6]-3:S[5a]-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(S[5a]C[5a,6a])	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H)	N[5a,6](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(S[5a]C[5a,6a]){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H){1|N<3>,1|S<2>,2|F<1>,4|C<3>}	105.5810	0.136	3	105.5810	0.018	3	105.5810	0.018	3	105.0130	0.625	5	105.9145	0.845	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a]-3:C[5a,5a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,5a]C[5a,5a]2)(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C)	N[5a,6](C[5a,5a]C[5a,5a]2)(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(N[5a,6]C[5a,6]B[6]){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C){1|N<3>,1|S<2>,2|C<3>,2|F<1>}	107.2275	0.353	2	107.2275	0.125	2	107.2275	0.125	2	106.2701	0.347	19	105.9145	0.845	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,5a](C[5a,5a]C[5a]O[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C)	N[5a,6](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C){1|N<3>,1|O<2>,2|C<3>,2|F<1>}	106.2623	0.426	14	106.2623	0.182	14	106.2332	0.168	16	106.2701	0.347	19	105.9145	0.845	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,5a](C[5a,5a]C[5a]O[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]H)	N[5a,6](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|O<2>,3|C<3>,3|H<1>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]H){1|N<3>,1|O<2>,2|C<3>,2|F<1>}	106.0295	0.244	2	106.0295	0.060	2	106.2332	0.168	16	106.2701	0.347	19	105.9145	0.845	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H)	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H){2|F<1>,2|N<3>,4|C<3>}	104.9460	0.000	1	104.9460	0.000	1	104.9460	0.000	1	106.2701	0.347	19	105.9145	0.845	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:C[6,6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]2C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O){2|C<3>,3|H<1>,4|C<4>}	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]2C){1|C<4>,1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	107.1430	0.000	1	107.4645	0.207	2	107.3178	0.126	4	107.3178	0.126	4	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:C[6,6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]2C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O){2|C<3>,3|H<1>,4|C<4>}	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]2C){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	107.7860	0.000	1	107.4645	0.207	2	107.3178	0.126	4	107.3178	0.126	4	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:C[6,6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]N[6]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]N[6]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	106.9630	0.000	1	106.9630	0.000	1	107.3178	0.126	4	107.3178	0.126	4	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:C[6,6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6a]C[6])	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6a]C[6]){3|C<4>,3|H<1>,4|C<3>}	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])(C[6,6]C[6]2H){1|C<4>,5|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	107.3790	0.000	1	107.3790	0.000	1	107.3178	0.126	4	107.3178	0.126	4	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]C)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]C){1|N<4>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){3|H<1>,4|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	107.5320	0.000	1	107.5320	0.000	1	107.6146	0.066	8	107.6146	0.066	8	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){3|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	107.9810	0.130	2	107.9810	0.017	2	107.6146	0.066	8	107.6146	0.066	8	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](C[3x6]C[5,6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[3x6]C[5,6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){1|O<1>,2|C<3>,2|H<1>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	107.5515	0.170	2	107.5515	0.029	2	107.6146	0.066	8	107.6146	0.066	8	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){1|O<1>,2|C<3>,2|H<1>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	107.5710	0.000	1	107.4400	0.021	3	107.6146	0.066	8	107.6146	0.066	8	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-3:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	107.3745	0.129	2	107.4400	0.021	3	107.6146	0.066	8	107.6146	0.066	8	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:B[6]-4:	C[5a,6]-3:N[5a,6]-3:C[6,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]OO)	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]B[6])(C[6,6]C[5,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]OO){1|C<2>,1|H<1>,5|C<3>}	C[5a,6,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]B[6])(C[6,6]C[5,6]C[6]){1|H<1>,1|N<3>,1|S<2>,2|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]B[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	106.5810	0.000	1	106.5810	0.000	1	106.5810	0.000	1	106.5810	0.000	1	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]CO)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]CO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){1|O<2>,2|H<1>,3|C<3>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	108.1610	0.000	1	108.1610	0.000	1	107.6208	0.127	10	107.6208	0.127	10	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HN)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HN){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){1|N<3>,2|C<3>,3|H<1>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	107.3520	0.000	1	107.3520	0.000	1	107.6208	0.127	10	107.6208	0.127	10	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){1|O<2>,2|C<3>,3|H<1>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	107.7022	0.243	5	107.7278	0.051	6	107.6208	0.127	10	107.6208	0.127	10	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	107.8560	0.000	1	107.7278	0.051	6	107.6208	0.127	10	107.6208	0.127	10	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[3x6]-4:C[5a,6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6a]C[6]H)	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6a]C[6]H){1|N<3>,2|C<4>,4|C<3>,4|H<1>}	C[5a,6,6](C[3x6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a,6]C[5a,6a]C[6]){3|C<3>,3|H<1>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6,6]C[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	107.1640	0.194	2	107.1640	0.038	2	107.6208	0.127	10	107.6208	0.127	10	107.5207	0.146	23	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:N[6,6]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH)	C[5a,6,6](C[5a,6]N[5a]C[6])(N[5a,6]C[5a]C[6])(N[6,6]C[6]2)	C[5a](N[5a,6]C[5a,6,6]C[6])(N[5a]C[5a,6])(H)	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH){1|H<1>,3|C<3>}	C[5a,6,6](C[5a,6]N[5a]C[6])(N[5a,6]C[5a]C[6])(N[6,6]C[6]2){1|C<3>,1|N<2>,1|N<3>,5|H<1>}	C[5a](N[5a,6]C[5a,6,6]C[6])(N[5a]C[5a,6])(H){1|N<3>,2|C<3>,2|H<1>}	105.0550	0.000	1	105.0550	0.000	1	105.0550	0.000	1	105.0550	0.000	1	106.5250	4.193	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6,6]-3:B[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6,6](C[5a,6]C[6,6a]C[5a])(C[6,6]C[5a,6]N[6])(N[5a,6]C[5a]B[6])	C[5a](N[5a,6]C[5a,6,6]B[6])(C[5a]C[5a,6]H)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6,6](C[5a,6]C[6,6a]C[5a])(C[6,6]C[5a,6]N[6])(N[5a,6]C[5a]B[6]){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6,6]B[6])(C[5a]C[5a,6]H)(H){1|N<3>,2|C<3>,2|F<1>}	105.6560	0.000	1	105.6560	0.000	1	105.6560	0.000	1	105.6560	0.000	1	106.5250	4.193	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6]	C[5a]	3:4:3:	3:3:4:	3:3:1:	C[5a,6,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:N[5a,6]-3:C[6,6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H)	C[5a,6,6](C[5a,6]C[5a]C[6])(N[5a,6]C[5a]C[6])(C[6,6]C[6]N[6]H)	C[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6,6](C[5a,6]C[5a]C[6])(N[5a,6]C[5a]C[6])(C[6,6]C[6]N[6]H){2|C<3>,3|C<4>,6|H<1>}	C[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C)(H){1|C<3>,1|H<1>,3|C<4>}	108.8640	0.000	1	108.8640	0.000	1	108.8640	0.000	1	108.8640	0.000	1	106.5250	4.193	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6,6a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6,6a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	C[5a,6,6a](N[5a,6]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6a]Si[6])	C[5a,6a](N[5a,6]C[5a,6,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|Si<4>,2|H<1>,6|C<3>}	C[5a,6,6a](N[5a,6]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6a]Si[6]){2|C<4>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.3790	0.000	1	107.3790	0.000	1	107.3790	0.000	1	107.1025	0.153	2	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]O[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O){1|O<2>,3|H<1>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]O[6]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	106.8260	0.000	1	106.8260	0.000	1	106.8260	0.000	1	107.1025	0.153	2	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:B[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6a]B[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6a]B[6]){1|H<1>,1|N<3>,2|F<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	106.7410	0.000	1	106.7410	0.000	1	106.9928	0.098	4	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:B[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6a]B[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[5a,6]C[6a])(N[5a,6]C[5a,6a]B[6]){1|N<3>,2|F<1>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	107.0615	0.457	2	107.0615	0.209	2	106.9928	0.098	4	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:B[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[6,6]FF)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[5a,6a]C[6,6])(N[5a,6]C[5a,6a]B[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[6,6]FF){1|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[5a,6a]C[6,6])(N[5a,6]C[5a,6a]B[6]){1|C<4>,1|N<3>,2|F<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	107.1070	0.000	1	107.1070	0.000	1	106.9928	0.098	4	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]CC)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]CC){1|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a]){1|N<3>,1|S<2>,2|C<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H){1|N<3>,2|C<2>,2|H<1>,3|C<3>}	106.9780	0.000	1	106.9780	0.000	1	106.3820	0.164	4	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]C[6a]2)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]C[6a]2){10|C<3>,1|H<1>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a]){1|N<3>,1|S<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,5|C<3>}	106.1220	0.000	1	106.1220	0.000	1	106.3820	0.164	4	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]FF)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]FF){1|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a]){1|N<3>,1|O<2>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	106.2970	0.000	1	106.2970	0.000	1	106.3820	0.164	4	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]OO)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(B[6]N[5,6]OO){1|H<1>,6|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6,6a]C[5,6]C[6a]){1|N<3>,2|H<1>,3|C<3>,3|O<2>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]B[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	106.1310	0.000	1	106.1310	0.000	1	106.3820	0.164	4	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]C[6]){1|C<4>,4|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	108.2070	0.000	1	107.9070	0.180	2	108.0257	0.132	3	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]C[6]){1|Cl<1>,1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	107.6070	0.000	1	107.9070	0.180	2	108.0257	0.132	3	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[6,6a]C[6a]C[6]){1|N<2>,2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	108.2630	0.000	1	108.2630	0.000	1	108.0257	0.132	3	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6]-4:	C[6,6,6a]-3:C[5a,6a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[6,6,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]CC)	C[5a,6,6a](C[6,6,6a]C[6,6a]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[6,6,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]CC){2|C<4>,2|H<1>,4|C<3>}	C[5a,6,6a](C[6,6,6a]C[6,6a]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6]){1|O<2>,2|H<1>,3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	106.7095	0.149	2	106.7095	0.022	2	106.7095	0.022	2	106.9996	0.494	13	107.0133	0.436	15	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6,6a]-3:C[6,6a]-3:C[5a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6,6a]-3:	N[5a,6]-3:N[5a]-2:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6,6a](N[5a,6]C[6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6,6a](N[5a,6]C[6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6]){2|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	105.2260	0.000	1	105.2260	0.000	1	105.2260	0.000	1	105.2260	0.000	1	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6,6a]-3:C[5,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]N[5,6]O[5])(C[5a]C[5a]H)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5,6]C[5a])(C[6,6a]C[6a]B[6])	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]N[5,6]O[5])(C[5a]C[5a]H){1|B<4>,1|H<1>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5,6]C[5a])(C[6,6a]C[6a]B[6]){2|Cl<1>,1|C<3>,1|N<3>,1|O<2>,4|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|N<3>,1|O<2>,2|C<3>}	109.1640	0.000	1	109.1640	0.000	1	109.1640	0.000	1	109.1640	0.000	1	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO)	C[5a,6,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO){1|H<1>,3|C<3>}	C[5a,6,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6]){1|O<2>,2|C<3>,5|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a])(H){1|H<1>,1|O<2>,3|C<3>}	105.8070	0.000	1	105.8070	0.000	1	105.8070	0.000	1	105.8070	0.000	1	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:O-2:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O)(C[6]C[6]HH)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6]){1|C<2>,1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH){1|C<4>,2|C<3>,2|H<1>}	108.7230	0.000	1	108.7230	0.000	1	108.7230	0.000	1	108.7230	0.000	1	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(B[6]N[6,6]FF)	C[5a,6,6a](C[5a,6a]C[6a,6a]C[5a])(C[6,6a]C[6,6]C[6a])(N[5a,6]C[5a]B[6])	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(B[6]N[6,6]FF){7|C<3>}	C[5a,6,6a](C[5a,6a]C[6a,6a]C[5a])(C[6,6a]C[6,6]C[6a])(N[5a,6]C[5a]B[6]){1|H<1>,1|N<3>,2|F<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<3>,2|F<1>,2|H<1>,4|C<3>}	107.3580	0.000	1	107.3580	0.000	1	107.3580	0.000	1	107.5630	0.084	2	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|C<4>,2|H<1>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6]){2|C<3>,2|C<4>,6|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	107.7680	0.000	1	107.7680	0.000	1	107.7680	0.000	1	107.5630	0.084	2	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(CCHH)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6]){1|C<3>,3|C<4>,6|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(CCHH){1|C<4>,2|C<3>,2|H<1>}	108.2560	0.000	1	108.2560	0.000	1	108.8057	0.263	3	108.8057	0.263	3	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[6a])(CH3)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6]){2|C<3>,2|C<4>,6|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[6a])(CH3){1|C<4>,2|H<1>,4|C<3>}	109.0805	0.271	2	109.0805	0.073	2	108.8057	0.263	3	108.8057	0.263	3	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6,6a]-3:B[6]-4:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[6]C[5,6]CC)(C[5a]N[5a]H)	C[5a,6,6a](C[5a,6a]N[5a]N[6a])(C[6,6a]N[5,6]N[6a])(N[5a,6]C[5a]B[6])	C[5a](N[5a,6]C[5a,6,6a]B[6])(N[5a]C[5a,6a])(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[6]C[5,6]CC)(C[5a]N[5a]H){2|N<2>,2|N<3>}	C[5a,6,6a](C[5a,6a]N[5a]N[6a])(C[6,6a]N[5,6]N[6a])(N[5a,6]C[5a]B[6]){1|H<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6,6a]B[6])(N[5a]C[5a,6a])(H){1|N<2>,2|C<3>,2|C<4>}	102.3100	0.000	1	102.3100	0.000	1	102.3100	0.000	1	102.3100	0.000	1	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6,6a]-3:B[6]-4:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[6]N[5,6]C[6a]2)(C[5a]C[5a]H)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[5,6]C[6a])(N[5a,6]C[5a]B[6])	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(B[6]N[5,6]C[6a]2)(C[5a]C[5a]H){1|H<1>,8|C<3>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[5,6]C[6a])(N[5a,6]C[5a]B[6]){1|N<3>,1|O<2>,3|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	105.9325	0.046	2	105.9325	0.002	2	105.9325	0.002	2	107.6443	1.607	7	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6,6a]-3:C[5,6]-4:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6a]N[5,6]C)(C[5a]C[5a]H)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5,6]C[5a])(C[6,6a]C[6a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6a]N[5,6]C)(C[5a]C[5a]H){1|H<1>,1|S<4>,5|C<3>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5,6]C[5a])(C[6,6a]C[6a]C[6]){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	107.7410	0.000	1	107.7410	0.000	1	107.7410	0.000	1	107.6443	1.607	7	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[5a]O[6]C)(C[5a]C[5a]H)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[5a]O[6]C)(C[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6a]C[6])(N[5a,6]C[5a]C[6]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){1|C<4>,1|O<2>,3|C<3>}	108.1065	0.209	2	108.1065	0.044	2	108.1065	0.044	2	107.6443	1.607	7	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[6,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6a]C[6a]H)(C[5a]C[5a]H)	C[5a,6,6a](C[6,6a]C[6,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]Cl)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6a]C[6a]H)(C[5a]C[5a]H){1|Cl<1>,6|C<3>}	C[5a,6,6a](C[6,6a]C[6,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a]C[6]){1|Cl<1>,4|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]Cl)(H){1|H<1>,4|C<3>}	108.8455	0.643	2	108.8455	0.413	2	108.8455	0.413	2	107.6443	1.607	7	107.4284	3.417	17	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,5a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]C[6a])(C[6]C[5a,6]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])	N[5a,6](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,1|S<2>,5|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]C[6a])(C[6]C[5a,6]H){1|N<3>,1|S<2>,2|F<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a]){1|N<3>,2|F<1>,5|C<3>}	106.2720	0.328	2	106.2720	0.108	2	106.2720	0.108	2	106.2720	0.108	2	106.2720	0.108	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C){1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|C<4>,1|N<2>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6]){1|N<2>,2|C<3>,2|C<4>}	105.2515	0.469	2	105.2515	0.220	2	105.2515	0.220	2	105.2515	0.220	2	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a,6]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a,6]C[6])(C[6]C[6]H){1|H<1>,1|O<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O){1|H<1>,1|O<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C){2|H<1>,5|C<3>}	109.2140	0.000	1	109.2140	0.000	1	109.2140	0.000	1	108.7239	0.486	7	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H){1|F<1>,1|H<1>,1|O<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H){2|H<1>,3|C<3>}	109.1640	0.000	1	108.7220	0.144	4	108.7220	0.144	4	108.7239	0.486	7	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O){1|H<1>,1|O<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	108.7025	0.272	2	108.7220	0.144	4	108.7220	0.144	4	108.7239	0.486	7	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O){1|H<1>,1|O<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H){2|H<1>,3|C<3>}	108.3190	0.000	1	108.7220	0.144	4	108.7220	0.144	4	108.7239	0.486	7	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:N[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]C[6]){2|H<1>,7|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6a]C[6]){1|H<1>,6|C<3>}	109.5140	0.000	1	109.5140	0.000	1	109.5140	0.000	1	108.7239	0.486	7	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a,6]-3:N[6]-3:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a,6]H)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6]C[5a]C[6]){3|C<3>,3|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a,6]H)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	107.4510	0.000	1	107.4510	0.000	1	107.4510	0.000	1	108.7239	0.486	7	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-3:	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	106.0150	0.000	1	106.0150	0.000	1	106.0150	0.000	1	106.0150	0.000	1	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:3:	3:2:4:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	N[5a,6]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]N[5a]C[6])(C[6]C[6]O)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]C[5a,6])(C[6]C[6]HH)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]N[5a]C[6])(C[6]C[6]O){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]C[5a,6])(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	106.2400	0.000	1	106.2400	0.000	1	106.2400	0.000	1	106.2400	0.000	1	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:B[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6]C[5a,6]B[6])(C[5a]C[5a,6]H)(C[6]C[5a,6]C)	N[5a,6](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,2|F<1>,3|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6]B[6])(C[5a]C[5a,6]H)(C[6]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	107.4420	0.423	2	107.4420	0.179	2	107.4420	0.179	2	107.4420	0.179	2	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]O[6]HH)	N[5a,6](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6]){2|C<3>,3|C<4>,6|H<1>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]O[6]HH){1|C<3>,2|C<4>,2|H<1>}	108.7770	0.000	1	108.7770	0.000	1	108.7770	0.000	1	108.7770	0.000	1	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a,6]-3:B[6]-4:	C[5a,6]-3:N[5a,6]-3:C[6,6]-4:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a,6]C[6,6])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6,6]C[6,6]C[6]C)	C[5a,6](N[5a,6]C[5a,6]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6]H)	N[5a,6](C[5a,6]C[5a,6]C[6,6])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,6|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6,6]C[6,6]C[6]C){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,2|F<1>,4|C<3>}	106.6115	0.449	4	106.6115	0.202	4	106.6115	0.202	4	107.3909	0.987	9	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a,6]-3:B[6]-4:	C[5a,6]-3:N[5a,6]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6](C[5a,6]C[5a,6]C[5a])(N[5a,6]C[5a,6]B[6])(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a,6]B[6])(C[5a]C[5a,6]C)(C[6]C[5a,6]H)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){2|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(N[5a,6]C[5a,6]B[6])(C[6]C[6]HH){1|C<4>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6]B[6])(C[5a]C[5a,6]C)(C[6]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	107.0995	0.291	2	107.0995	0.084	2	107.0995	0.084	2	107.3909	0.987	9	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]C[6])(C[6]C[6]HH)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]O[6]H)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]C[6])(C[6]C[6]HH){1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]O[6]H){1|C<4>,2|H<1>,6|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C){2|C<4>,3|C<3>,3|H<1>}	108.6243	0.144	3	108.6243	0.021	3	108.6243	0.021	3	107.3909	0.987	9	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[5,6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:C[6]-3:	N[5a,6](B[5,6]C[5,6a]O[5]O[6])(C[5a,6]C[6,6a]C[5a])(C[5a,6]N[5a,6]C[6])	C[5a,6](N[5a,6]C[5a,6]B[5,6])(C[6,6a]C[6,6a]C[6a])(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5a,6]B[5,6])(N[5a,6]C[5a]C[6])(C[6]C[6]H)	N[5a,6](B[5,6]C[5,6a]O[5]O[6])(C[5a,6]C[6,6a]C[5a])(C[5a,6]N[5a,6]C[6]){1|B<3>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6]C[5a,6]B[5,6])(C[6,6a]C[6,6a]C[6a])(C[5a]N[5a,6]H){1|H<1>,2|O<2>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]B[5,6])(N[5a,6]C[5a]C[6])(C[6]C[6]H){2|O<2>,3|C<3>,3|H<1>}	107.7410	0.143	2	107.7410	0.020	2	107.7410	0.020	2	107.7410	0.020	2	107.5794	1.555	25	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6])	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]){1|N<3>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|H<1>,4|C<3>}	105.4740	0.000	1	105.4740	0.000	1	105.4740	0.000	1	106.1389	0.090	8	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]H){2|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){3|C<3>,3|H<1>}	106.4290	0.000	1	106.4290	0.000	1	106.2339	0.021	7	106.1389	0.090	8	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]O){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	106.3077	0.057	3	106.2296	0.014	5	106.2339	0.021	7	106.1389	0.090	8	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]O){3|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	106.1125	0.070	2	106.2296	0.014	5	106.2339	0.021	7	106.1389	0.090	8	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]S[6]N)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]S[6]N){1|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	106.0600	0.000	1	106.0600	0.000	1	106.2339	0.021	7	106.1389	0.090	8	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]N)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]N){2|F<1>,2|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	108.4230	0.000	1	108.4230	0.000	1	108.6728	0.030	6	108.6362	0.029	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O){1|H<1>,3|C<4>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	108.8910	0.000	1	108.8910	0.000	1	108.6728	0.030	6	108.6362	0.029	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O){1|H<1>,2|C<4>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	108.6808	0.117	4	108.6808	0.014	4	108.6728	0.030	6	108.6362	0.029	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]){1|H<1>,1|I<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.5860	0.214	3	108.5860	0.046	3	108.5860	0.046	3	108.6362	0.029	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]C){1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){3|C<3>,4|H<1>}	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	108.6362	0.029	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	N[5a,6]-3:C[6,6]-4:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6,6]O)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6,6]O){2|C<3>,3|H<1>,4|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(C[5a]C[5a,6a]C){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	107.9223	0.088	3	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H)	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a]){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	107.8745	0.402	2	107.8745	0.162	2	107.8745	0.162	2	107.9223	0.088	3	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:N[6a]-2:	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(N[6a]C[6a])	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH){2|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(N[6a]C[6a]){1|C<3>,1|N<2>,2|C<4>,3|H<1>}	106.8700	0.154	2	106.8700	0.024	2	106.8700	0.024	2	106.8700	0.024	2	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[5,6]-4:	N[5a,6]-3:C[6,6a]-3:N[5a]-2:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[5,6]N[5,6]C[5]C)	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[5,6]N[5,6]C[5]C){1|C<4>,3|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	106.6640	0.000	1	106.6640	0.000	1	106.6640	0.000	1	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]CH){1|N<3>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	106.6200	0.000	1	106.6200	0.000	1	106.2382	0.094	5	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	106.1428	0.254	4	106.1428	0.065	4	106.2382	0.094	5	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5]N[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5]N[6]H){1|Fe<10>,2|C<4>,2|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	105.6730	0.000	1	105.6730	0.000	1	106.8404	0.155	18	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5a]N[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5a]N[6]H){1|S<2>,2|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|N<3>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	106.8205	0.067	2	106.8205	0.005	2	106.8404	0.155	18	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]CO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]CO){2|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	106.9413	0.179	3	106.9413	0.032	3	106.8404	0.155	18	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]C){1|N<2>,2|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	106.7010	0.000	1	106.7010	0.000	1	106.8404	0.155	18	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){1|N<2>,2|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|N<3>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	107.0880	0.000	1	106.9354	0.105	11	106.8404	0.155	18	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|N<3>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	106.9201	0.337	10	106.9354	0.105	11	106.8404	0.155	18	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5,6]N[5a])(C[6]C[6,6a]C[6a]C)	C[5a,6](N[5,6]C[5,6,6a]C[5])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5,6]N[5a])(C[6]C[6,6a]C[6a]C){1|C<4>,1|H<1>,6|C<3>}	C[5a,6](N[5,6]C[5,6,6a]C[5])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	104.9250	0.000	1	104.9250	0.000	1	104.9250	0.000	1	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5a,6]-3:C[6,6]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6])(N[5a]C[5a,6a]){2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	107.0250	0.000	1	107.0250	0.000	1	107.0250	0.000	1	106.6513	0.305	26	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(B[6]N[6]FF)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(B[6]N[6]FF){1|H<1>,2|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]N){1|Pd<4>,1|N<3>,2|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){2|C<3>,2|F<1>,2|H<1>,2|N<3>}	106.9113	0.404	3	106.9113	0.163	3	106.9113	0.163	3	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(B[6]N[5,6]FF)	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6]C[5,6]C)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(B[6]N[5,6]FF){1|C<2>,1|H<1>,5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6]C[5,6]C){1|H<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH){1|N<3>,3|H<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	108.9460	0.000	1	108.9460	0.000	1	108.5935	0.249	2	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	108.2410	0.000	1	108.2410	0.000	1	108.5935	0.249	2	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	109.1050	0.337	2	109.4787	0.476	3	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH){3|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	110.2260	0.000	1	109.4787	0.476	3	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH){3|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a]){1|C<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	109.2330	0.000	1	109.2330	0.000	1	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)	C[5a,6](C[6,6a]N[6,6a]N[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[6,6a]N[6,6a]N[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	108.7920	0.000	1	108.7920	0.000	1	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O[6]H){2|C<4>,3|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	109.0190	0.000	1	109.0190	0.000	1	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C){1|C<4>,2|H<1>,6|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	108.5155	0.316	2	108.5155	0.100	2	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H){2|H<1>,6|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|O<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,4|H<1>}	109.0790	0.000	1	109.0790	0.000	1	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H)	C[5a,6](C[6,6a]C[6a,6a]C[6,6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H){1|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6a,6a]C[6,6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a]){1|H<1>,1|O<2>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<2>,3|H<1>,4|C<3>}	110.0630	0.000	1	110.0630	0.000	1	109.1653	0.352	10	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5a,6]-3:C[6,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6]HO)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6]HO){2|C<4>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6])(C[5a]C[5a,6a]C){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	108.8737	0.310	3	108.8737	0.096	3	108.8737	0.096	3	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO)	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]S[6])(C[6]C[6,6a]C[5a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]S[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO){1|H<1>,6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]S[6])(C[6]C[6,6a]C[5a]){1|H<1>,2|O<1>,7|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]S[6])(C[6a]C[6a]H){1|H<1>,2|O<1>,5|C<3>}	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	108.7670	0.910	20	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6,6]-4:	N[5a,6]-3:C[6,6]-4:C[5a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]C[6]C)(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H){2|H<1>,3|C<3>,6|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]C[6]C)(C[5a]C[5a,6a]C){1|N<3>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	108.1520	0.000	1	108.1520	0.000	1	108.1230	0.002	2	108.2612	0.298	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6,6]-4:	N[5a,6]-3:C[6,6]-4:C[5a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]C[6]H)(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H){2|C<3>,3|H<1>,6|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]C[6]H)(C[5a]C[5a,6a]C){1|N<3>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	108.0940	0.000	1	108.0940	0.000	1	108.1230	0.002	2	108.2612	0.298	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]HH){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,5|H<1>}	107.9652	0.338	4	107.9652	0.114	4	107.9652	0.114	4	108.2612	0.298	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]CH){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(C[5a]C[5a,6a]C){1|H<1>,1|S<4>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,3|H<1>,4|C<4>}	107.6190	0.000	1	107.6190	0.000	1	108.6262	0.472	4	108.2612	0.298	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(C[5a]C[5a,6a]C){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,4|H<1>}	108.9620	0.176	3	108.9620	0.031	3	108.6262	0.472	4	108.2612	0.298	10	107.6439	1.445	79	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:2:3:	3:4:3:	3:3:4:	C[5a,6]-3:Ge[6]-2:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(Ge[6]N[5a,6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	N[5a,6](C[5a,6]C[5a]C[6])(Ge[6]N[5a,6])(C[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>,1|N<3>}	108.2195	0.521	2	108.2195	0.272	2	108.2195	0.272	2	108.2195	0.272	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6]-3:N[5a]-2:N-3:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO)	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){2|N<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6]){1|C<3>,1|N<3>,1|O<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>}	103.6950	0.000	1	103.6950	0.000	1	103.6950	0.000	1	103.6950	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	105.3933	0.198	9	105.3933	0.039	9	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO){1|C<3>,1|S<2>}	104.9960	0.000	1	104.9960	0.000	1	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|S<2>}	105.3250	0.000	1	105.3250	0.000	1	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	106.3900	1.336	2	106.3900	1.786	2	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN){1|C<3>,1|S<2>}	105.1820	0.000	1	105.1820	0.000	1	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	105.3550	0.256	3	105.1700	0.180	4	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){2|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<4>,2|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	104.6150	0.000	1	105.1700	0.180	4	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CN[5a]HH)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CN[5a]HH){1|C<3>,1|S<2>}	104.9660	0.000	1	104.9660	0.000	1	105.3931	0.290	19	105.3931	0.290	19	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:3:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6]-3:N[5a]-3:N-2:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN)	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){1|H<1>,2|N<2>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6]){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN){1|C<3>,1|N<2>}	108.0890	0.000	1	108.0170	0.010	2	108.0170	0.010	2	108.0170	0.010	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:2:2:	3:3:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6]-3:N[5a]-3:N-2:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN)	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){1|N<2>,2|H<1>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6]){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN){1|C<3>,1|N<2>}	107.9450	0.000	1	108.0170	0.010	2	108.0170	0.010	2	108.0170	0.010	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	3:4:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CF3)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a,6](N[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CF3){1|C<3>,1|C<4>}	105.4950	0.000	1	105.4950	0.000	1	105.4950	0.000	1	105.4950	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:2:	4:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[3,6]-4:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[3,6]N[5a])(C[5a]C[5a]Br)(N[6]C[6])	C[5a,6](C[3,6]C[3,6]C[3]H)(N[5a,6]C[5a]N[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br)	N[5a,6](C[5a,6]C[3,6]N[5a])(C[5a]C[5a]Br)(N[6]C[6]){1|Cl<1>,2|C<4>,2|H<1>}	C[5a,6](C[3,6]C[3,6]C[3]H)(N[5a,6]C[5a]N[6])(N[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	106.2780	0.429	2	106.2780	0.184	2	106.2780	0.184	2	106.2780	0.184	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:O[5a]-2:N[6]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]O[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	N[5a,6](C[5a,6]O[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]C){1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(N[6]C[6]){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|C<4>,1|N<2>,3|C<3>}	108.2490	0.000	1	108.2490	0.000	1	108.2490	0.000	1	114.8293	32.617	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6]-3:N[6]-2:S[5a]-2:	N[5a,6]-3:C[5a]-3:O-1:	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H)	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O){1|C<4>,1|H<1>,1|N<2>}	118.1195	0.532	2	118.1195	0.284	2	118.1195	0.284	2	114.8293	32.617	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:3:	3:2:2:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6]-3:S[5a]-2:N-2:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]S[5a]N)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]S[5a])(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a])	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]S[5a]N)(C[6]C[6]H){1|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]S[5a])(C[6]C[6]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a]){1|H<1>,2|C<3>}	114.0370	0.000	1	114.0370	0.000	1	114.0370	0.000	1	114.0370	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:3:	3:2:4:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]C)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a])(C[6]C[6]N)	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CH3)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]C){1|H<1>,1|N<3>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a])(C[6]C[6]N){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CH3){3|C<3>}	103.7770	0.000	1	103.7770	0.000	1	103.7770	0.000	1	103.7770	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6]-3:N[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	106.3510	0.000	1	106.3510	0.000	1	106.3510	0.000	1	107.1763	0.542	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(C[6]C[6]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	N[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C){1|C<2>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(C[6]C[6]C){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|C<4>,4|C<3>}	107.7640	0.000	1	107.7640	0.000	1	107.5890	0.061	2	107.1763	0.542	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:O[5a]-2:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	N[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(C[6]C[6]H){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|C<4>,4|C<3>}	107.4140	0.000	1	107.4140	0.000	1	107.5890	0.061	2	107.1763	0.542	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:2:3:	3:3:2:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6]-3:C[5a]-3:O-2:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]O)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]N[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]O)(C[6]C[6]H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]N[6]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH){1|H<1>,2|C<3>}	107.1830	0.000	1	107.1830	0.000	1	107.1830	0.000	1	107.1830	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:S[6]-2:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]S[6])(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(S[6]C[6])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]S[6])(C[5a]N[5a]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(S[6]C[6]){1|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){1|S<2>,3|C<3>}	106.3280	0.000	1	106.3280	0.000	1	106.3280	0.000	1	106.3280	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:2:2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N-2:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]N)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(NC[6a])	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]N){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6]){1|C<4>,1|N<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(NC[6a]){1|C<4>,1|N<2>,2|C<3>}	107.6040	0.000	1	107.6040	0.000	1	107.6040	0.000	1	107.6040	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5,6]N[5,6]N[5])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5,6]N[5,6]N[5])(C[5a]C[5a]H){1|Cu<5>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){3|N<3>}	105.5860	0.000	1	105.5860	0.000	1	105.5860	0.000	1	107.6697	45.625	14	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	108.9165	8.970	8	108.1312	58.139	11	108.1312	58.139	11	107.6697	45.625	14	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	106.0370	0.178	3	108.1312	58.139	11	108.1312	58.139	11	107.6697	45.625	14	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	106.7070	0.000	1	106.7070	0.000	1	106.7070	0.000	1	107.6697	45.625	14	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:N[6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[5a,6]C)(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[5a,6]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|N<3>,1|O<1>}	105.6400	0.000	1	105.6400	0.000	1	105.6400	0.000	1	107.6697	45.625	14	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5,6]-3:N[5a]-2:	C[6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(N[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H)	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>,2|N<3>}	104.0720	0.000	1	104.0720	0.000	1	104.0720	0.000	1	105.6140	4.756	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]N[6]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]N[6]O){1|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(N[5a]C[5a]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	107.1560	0.000	1	107.1560	0.000	1	107.1560	0.000	1	105.6140	4.756	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[6,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[6,6]N[6,6]C[6])(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6])(N[5a]C[5a])(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6,6]N[6,6]C[6])(C[5a]N[5a]H){2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1	106.4057	0.002	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5,6]C[5a])(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5,6]C[5,6]C[5])(C[5a]C[5a]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5,6]C[5a])(C[5a]N[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5,6]C[5,6]C[5])(C[5a]C[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|N<2>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	106.4170	0.048	2	106.4170	0.002	2	106.4170	0.002	2	106.4057	0.002	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-2:N-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]N)(N[6]C[6]Ir)	C[5a,6](N[5a,6]C[5a]N[6])(C[5a]C[6a]N[5a])(C[6]C[6]C)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a])(NIrC)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]N)(N[6]C[6]Ir){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(C[5a]C[6a]N[5a])(C[6]C[6]C){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a])(NIrC){3|C<3>}	108.9300	0.000	1	108.9300	0.000	1	108.9300	0.000	1	108.9300	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[6,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]H)	C[5a,6](C[6,6]C[6,6]C[6])(N[5a,6]C[5a]C[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3)	N[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]H){2|C<3>,2|H<1>}	C[5a,6](C[6,6]C[6,6]C[6])(N[5a,6]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3){2|C<3>,2|H<1>}	107.7680	0.000	1	107.7680	0.000	1	107.7680	0.000	1	107.7680	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]H)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	108.0320	0.000	1	108.0320	0.000	1	108.0320	0.000	1	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:C[6]-3:	N[5a,6]-3:N[5a,6]-3:H-1:	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6]S)	C[5a,6](C[5a,6]N[5a,6]C[6])(N[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])2(H)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6]S){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[6])(N[5a,6]C[5a]C[6])(C[6]C[6]H){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])2(H){2|S<2>,4|C<3>}	110.3070	0.161	2	110.3070	0.026	2	110.3070	0.026	2	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]C)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]C){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]H){2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.3510	0.000	1	108.3510	0.000	1	108.3507	0.014	3	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C){1|N<3>,1|O<1>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.4690	0.000	1	108.4690	0.000	1	108.3507	0.014	3	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C){1|O<1>,1|O<2>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]O){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.2320	0.000	1	108.2320	0.000	1	108.3507	0.014	3	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a,6]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:H-1:	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6]B[5,6])(N[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a,6]C[5a,6]C[6])(H)	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]C[6]H){1|B<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6]B[5,6])(N[5a,6]C[5a]C[6])(C[6]C[6]H){2|O<2>,3|C<3>,3|H<1>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a,6]C[5a,6]C[6])(H){1|B<4>,1|H<1>,4|C<3>}	108.6430	0.075	2	108.6430	0.006	2	108.6430	0.006	2	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	108.7730	0.000	1	108.7730	0.000	1	108.7730	0.000	1	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6])(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]N[5])(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6])(C[5a]N[5a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]N[5])(H){1|H<1>,2|C<4>,3|C<3>}	109.3310	0.000	1	109.3310	0.000	1	109.3310	0.000	1	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[6,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]N[6,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]N[6,6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]N[6,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]N[6,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	110.5140	0.000	1	110.5140	0.000	1	110.5140	0.000	1	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]Si)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|Si<4>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]Si){2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	109.6570	0.000	1	109.6570	0.000	1	109.3725	0.162	2	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]N){2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	109.0880	0.000	1	109.0880	0.000	1	109.3725	0.162	2	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:N[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	109.3440	0.000	1	109.3440	0.000	1	109.3805	0.003	2	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:N[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	109.4170	0.000	1	109.4170	0.000	1	109.3805	0.003	2	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:N[5a]-3:	N[5a,6]-3:C[5a]-3:I-1:	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]I)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(I)	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]I){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|I<1>,1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(I){1|C<4>,1|N<2>,2|C<3>}	109.2640	0.000	1	109.2640	0.000	1	109.2640	0.000	1	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:C[6]-3:	N[5a,6]-3:C[5a,6]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]C[6])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H){1|H<1>,6|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]C[6]){2|H<1>,7|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H){6|C<3>}	110.8830	0.000	1	110.8830	0.000	1	110.8830	0.000	1	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]C[5a]C)(C[6]C[6]C)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]C[5a]C)(C[6]C[6]C){2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	109.0550	0.000	1	109.0550	0.000	1	109.0550	0.000	1	109.2394	0.688	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-3:N-2:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]N)(N[6]C[6]C)	C[5a,6](N[5a,6]C[5a]N[6])(C[5a]N[5a]O)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a]C)(NC)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]N)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]N[6])(C[5a]N[5a]O)(C[6]C[6]H){1|H<1>,1|N<2>,4|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a]C)(NC){1|C<3>,1|O<1>,2|C<4>}	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	108.8537	11.935	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:S-2:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]S)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]S){1|N<2>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]H){1|H<1>,1|S<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	106.8600	0.146	2	106.8600	0.021	2	106.8600	0.021	2	108.8537	11.935	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[6,6a]-3:C[5,5a]-3:N[5a,6]-3:	C[5,5a]-3:N[5a,6]-3:C-3:	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a]C[6])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]H){1|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a]C[6]){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	110.7400	0.000	1	110.7400	0.000	1	110.7400	0.000	1	109.2898	1.162	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(C[6]N[5a,6]O)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5]C[5]N[5])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(C[6]N[5a,6]O){1|N<2>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	110.1170	0.000	1	110.1170	0.000	1	110.1170	0.000	1	109.2898	1.162	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]H){1|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H){2|C<3>,2|H<1>}	108.7120	0.000	1	108.7120	0.000	1	108.7120	0.000	1	109.2898	1.162	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]Re)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]Re)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|C<3>}	108.2370	0.000	1	108.2370	0.000	1	108.2370	0.000	1	109.2898	1.162	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5,5a]-3:C[6]-3:	C[5,5a]-3:N[5a,6]-3:C-3:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,5a]C[6])(C[5a]C[5,5a]C)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,5a]C[5,5a]C[5])(C[6]C[6]H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,5a]C[6])(C[5a]C[5,5a]C){2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,5a]C[5,5a]C[5])(C[6]C[6]H){1|H<1>,1|O<1>,5|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO){6|C<3>}	108.6430	0.000	1	108.6430	0.000	1	108.6430	0.000	1	109.2898	1.162	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	108.5930	0.000	1	108.5930	0.000	1	109.0940	0.502	2	109.0940	0.502	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5]HH)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	109.5950	0.000	1	109.5950	0.000	1	109.0940	0.502	2	109.0940	0.502	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]N[6]O)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]N[6]O){1|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|N<2>,1|O<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<4>,1|H<1>,1|N<2>,1|O<1>}	107.2280	0.000	1	107.2280	0.000	1	107.2280	0.000	1	107.1715	0.006	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:2:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]N[6]CC)	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]N[6]CC){2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	107.1150	0.000	1	107.1150	0.000	1	107.1150	0.000	1	107.1715	0.006	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]N[6]CC)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]N[6]CC){3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	108.9980	0.000	1	108.9980	0.000	1	109.0565	0.007	2	109.0565	0.007	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]CH)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]CH){2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	109.1150	0.000	1	109.1150	0.000	1	109.0565	0.007	2	109.0565	0.007	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:2:	3:2:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	C[5a,6](N[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CF3)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a,6](N[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){2|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CF3){1|C<3>,2|C<4>}	105.1610	0.000	1	105.1610	0.000	1	105.1610	0.000	1	105.1610	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:2:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]O[6]HH)(N[5a]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|O<2>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]O[6]HH)(N[5a]N[5a]){1|O<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	108.0400	0.000	1	108.0400	0.000	1	107.4126	0.273	5	107.4126	0.273	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:2:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]O[6]HH)(N[5a]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|O<2>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]O[6]HH)(N[5a]N[5a]){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	107.8580	0.000	1	107.8580	0.000	1	107.4126	0.273	5	107.4126	0.273	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:2:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a]){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	107.3280	0.000	1	107.3280	0.000	1	107.4126	0.273	5	107.4126	0.273	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:2:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|S<2>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a]){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	106.9185	0.053	2	106.9185	0.003	2	107.4126	0.273	5	107.4126	0.273	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.9900	0.000	1	108.9900	0.000	1	107.1163	8.662	3	108.3884	2.282	12	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]H)(C[5a]C[5a]H){1|C<4>,3|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.6350	0.000	1	108.6350	0.000	1	107.1163	8.662	3	108.3884	2.282	12	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]N[5]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){2|C<3>,2|N<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]N[5]H)(C[5a]C[5a]H){1|N<2>,1|S<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	103.7240	0.000	1	103.7240	0.000	1	107.1163	8.662	3	108.3884	2.282	12	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5]N[6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|N<3>,2|N<2>,3|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5]N[6]H)(C[5a]C[5a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.6140	0.000	1	108.6140	0.000	1	108.8124	0.163	9	108.3884	2.282	12	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5a]N[6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|N<3>,3|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5a]N[6]H)(C[5a]C[5a]H){1|O<2>,1|S<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	109.4240	0.000	1	109.4240	0.000	1	108.8124	0.163	9	108.3884	2.282	12	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C)(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	109.2420	0.000	1	109.2420	0.000	1	108.8124	0.163	9	108.3884	2.282	12	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|N<3>,3|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.6720	0.343	6	108.6720	0.118	6	108.8124	0.163	9	108.3884	2.282	12	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	4:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5,6]-4:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]H)(C[6]C[6]C)	C[5a,6](C[5,6]N[5,6]C[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]H)(C[6]C[6]C){1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5,6]N[5,6]C[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,2|C<4>}	106.0970	0.000	1	106.0970	0.000	1	106.0970	0.000	1	106.0970	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	4:3:2:	3:3:3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5,6]-4:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]N[5a])(C[5a]C[5a]C[6a])	C[5a,6](C[5,6]C[5,5]C[5,6]H)(N[5a,6]C[6,6a]C[5a])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]N[5a])(C[5a]C[5a]C[6a]){2|C<4>,3|H<1>,4|C<3>}	C[5a,6](C[5,6]C[5,5]C[5,6]H)(N[5a,6]C[6,6a]C[5a])(N[5a]C[5a]){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	106.7720	0.041	2	106.7720	0.002	2	106.7720	0.002	2	106.7720	0.002	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	4:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6a]C[5]N[6])(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|N<3>,3|H<1>,4|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]N[6])(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.8630	0.000	1	108.8630	0.000	1	108.8630	0.000	1	108.7330	0.034	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	4:3:3:	3:3:1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[5a]C[5a]H){1|N<3>,3|C<3>,4|H<1>}	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.6030	0.000	1	108.6030	0.000	1	108.6030	0.000	1	108.7330	0.034	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:S[5a]-2:N[6]-2:	N[5a,6]-3:C[5a]-3:O-1:	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<2>,2|H<1>}	117.2860	0.212	2	117.2860	0.045	2	117.2860	0.045	2	117.2860	0.045	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]C[5a]Cl)(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]Cl)(Cl)	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]C[5a]Cl)(C[6]C[6]HH){1|Cl<1>,1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a]C[6])(N[5a]C[5a]){2|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]Cl)(Cl){1|C<3>,1|C<4>,2|H<1>}	105.8350	0.000	1	105.8350	0.000	1	105.8350	0.000	1	109.8102	23.031	4	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF){1|H<1>,2|C<3>,2|F<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6a]C[6])(N[5a]C[5a]){2|C<3>,2|C<4>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,2|F<1>}	108.3080	0.246	2	108.3080	0.061	2	108.3080	0.061	2	109.8102	23.031	4	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:N[6]-3:S[5a]-2:	N[5a,6]-3:C[5a]-3:O-1:	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[6]Co)(S[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|Co<5>,1|C<3>,1|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[6]Co)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<3>,2|H<1>}	116.7900	0.000	1	116.7900	0.000	1	116.7900	0.000	1	109.8102	23.031	4	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(N[5a]C[5a]){1|N<3>,2|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|N<3>,3|H<1>,6|C<3>}	107.9590	0.000	1	107.9590	0.000	1	107.2823	0.206	4	107.2823	0.206	4	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]N[6]CC)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]N[6]CC){1|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	107.0567	0.057	3	107.0567	0.003	3	107.2823	0.206	4	107.2823	0.206	4	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:C-3:	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a]){2|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]N)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH){1|N<3>,2|C<3>,2|H<1>}	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>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	109.0200	0.000	1	109.0200	0.000	1	109.0200	0.000	1	109.0200	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:C[6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:H-1:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(B[6]N[5a,6]FF)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(B[6]N[5a,6]FF){5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6]){1|H<1>,1|N<3>,2|F<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H){1|N<3>,2|F<1>,4|C<3>}	109.9040	0.000	1	109.9040	0.000	1	109.9040	0.000	1	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:H-1:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(B[6]N[5a,6]FF)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(B[6]N[5a,6]FF){1|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|H<1>,1|N<3>,3|C<3>,3|F<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H){1|N<3>,3|C<3>,3|F<1>}	110.3780	0.000	1	110.3780	0.000	1	110.3780	0.000	1	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(B[6]N[6]FF)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(B[6]N[6]FF){1|C<3>,1|N<2>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6]H){1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.6820	0.000	1	106.6820	0.000	1	106.6820	0.000	1	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	109.4110	0.000	1	109.4110	0.000	1	109.4110	0.000	1	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,2|H<1>,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]C){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	110.4340	0.000	1	110.4340	0.000	1	110.0505	0.294	2	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){2|C<3>,4|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,2|C<3>,5|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	109.6670	0.000	1	109.6670	0.000	1	110.0505	0.294	2	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH){1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|Br<1>,2|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(Br){1|C<3>,2|C<4>,2|H<1>}	107.8147	0.317	3	107.8147	0.100	3	107.8147	0.100	3	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<2>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	109.0870	0.000	1	109.0870	0.000	1	109.0492	0.131	9	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,2|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	109.2323	0.473	3	109.0445	0.149	8	109.0492	0.131	9	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	109.1310	0.255	3	109.0445	0.149	8	109.0492	0.131	9	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){2|C<4>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	108.6330	0.006	2	109.0445	0.149	8	109.0492	0.131	9	108.9646	0.954	18	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-2:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN){1|C<4>,3|C<3>,3|H<1>}	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[6]-3:N[5a,6]-3:	C[5a,6]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C[6a])(B[6]N[5a,6]FF)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C[6a])(B[6]N[5a,6]FF){2|C<4>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6]){1|N<3>,2|C<4>,2|F<1>,2|H<1>,4|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<3>,2|C<4>,2|F<1>,3|C<3>,4|H<1>}	107.6446	0.275	7	107.6446	0.076	7	107.6446	0.076	7	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:C[6]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){7|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6]){1|H<1>,1|N<3>,2|F<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<3>,2|F<1>,3|H<1>,5|C<3>}	109.5593	0.187	4	109.5593	0.035	4	109.5593	0.035	4	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]CC)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]CC){1|H<1>,6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|H<1>,1|N<3>,2|C<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<3>,2|C<2>,3|H<1>,5|C<3>}	109.1260	0.092	2	109.1260	0.008	2	109.3064	0.181	14	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<3>,2|F<1>,3|H<1>,5|C<3>}	109.3364	0.455	12	109.3364	0.207	12	109.3064	0.181	14	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:N-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]N)(B[6]N[5a,6]FF)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(NC[6a]H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]N)(B[6]N[5a,6]FF){1|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){2|N<3>,3|C<3>,3|F<1>}	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>}	110.8300	0.000	1	110.8300	0.000	1	110.8300	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6,6a]-3:C[5a,6a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C-3:	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C)(B[6]N[5a,6]FF)	C[5a,6](C[6,6a]C[5a,6,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN)	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C)(B[6]N[5a,6]FF){5|C<3>}	C[5a,6](C[6,6a]C[5a,6,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	109.9310	0.222	3	109.9310	0.049	3	109.9310	0.049	3	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(B[6]N[5a,6]FF)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5]C[5]N[5])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(B[6]N[5a,6]FF){1|N<2>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	108.3275	0.136	2	108.3275	0.019	2	108.3275	0.019	2	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|Br<1>,1|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	108.3365	0.166	2	108.3365	0.028	2	108.0471	0.174	14	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|Cl<1>,1|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Cl<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(C[6a]C[6a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	108.2140	0.234	7	108.2140	0.055	7	108.0471	0.174	14	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	107.6976	0.483	5	107.6976	0.233	5	108.0471	0.174	14	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	107.2650	0.574	2	107.2650	0.330	2	107.2650	0.330	2	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[6])(B[6]N[5a,6]FF)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[6])(B[6]N[5a,6]FF){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,2|F<1>,5|H<1>}	106.9800	0.000	1	106.9800	0.000	1	106.9800	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[6,6]FF)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[6,6]FF){1|N<3>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	107.3970	0.000	1	107.3970	0.000	1	107.3970	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,2|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){1|C<4>,1|N<3>,3|H<1>,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>}	110.7040	0.000	1	110.7040	0.000	1	110.7040	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(NHH)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N)(C[6]C[6]HH){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){1|C<2>,1|C<4>,1|N<3>,3|H<1>,4|C<3>}	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>}	109.1630	0.000	1	109.1630	0.000	1	109.1630	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:C[5,5a]-3:N[5a,6]-3:	C[5,5a]-3:N[5a,6]-3:C-3:	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a]C[6])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	110.7070	0.000	1	110.7070	0.000	1	110.7070	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,2|H<1>,4|C<3>}	109.7400	0.000	1	109.7400	0.000	1	109.7792	0.166	9	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	110.1790	0.000	1	110.1790	0.000	1	109.7792	0.166	9	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,3|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	110.0407	0.425	3	110.0407	0.181	3	109.7792	0.166	9	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,3|C<3>,3|H<1>}	109.2530	0.048	2	109.2530	0.002	2	109.7792	0.166	9	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|O<2>,2|C<3>,3|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]O){1|C<2>,1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	109.5900	0.000	1	109.5900	0.000	1	109.7792	0.166	9	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]S)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|S<4>,2|C<3>,3|H<1>}	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>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	109.8760	0.000	1	109.8760	0.000	1	109.7792	0.166	9	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]2)(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]2)(C[6]C[6]HH){1|N<3>,2|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){1|C<4>,3|H<1>,6|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]C){2|C<4>,2|H<1>,5|C<3>}	109.8980	0.000	1	109.8980	0.000	1	109.8980	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,6|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){1|C<4>,3|H<1>,6|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	110.8420	0.000	1	110.8420	0.000	1	110.8000	0.004	2	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]S)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){1|S<4>,3|H<1>,4|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>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	110.7580	0.000	1	110.7580	0.000	1	110.8000	0.004	2	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH){1|N<2>,3|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6]){1|C<4>,3|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	109.7460	0.000	1	109.7460	0.000	1	109.7460	0.000	1	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH){1|H<1>,1|N<3>,5|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H){1|N<3>,2|H<1>,5|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>}	109.8147	0.276	3	109.8147	0.076	3	109.8147	0.076	3	108.9729	1.132	68	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[4,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[4,6]C[5a])(C[5a]C[5a]C)(B[6]O[6]FF)	C[5a,6](C[4,6]C[4,6]C[4])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[4,6]C[5a])(C[5a]C[5a]C)(B[6]O[6]FF){2|C<3>,2|C<4>}	C[5a,6](C[4,6]C[4,6]C[4])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|O<2>,2|F<1>}	106.7780	0.000	1	106.7780	0.000	1	106.7780	0.000	1	108.3132	1.118	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6,6]-3:N[5a,6]-3:C[6]-3:	C[5a,6,6]-3:N[5a,6]-3:C-4:	N[5a,6](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6,6]C)(B[6]N[5a,6]FF)	C[5a,6](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a,6]C[5a,6]B[6])(CH3)	N[5a,6](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6,6]C)(B[6]N[5a,6]FF){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|H<1>,1|N<3>,2|C<3>,2|F<1>,3|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a,6]C[5a,6]B[6])(CH3){1|H<1>,1|N<3>,2|C<3>,2|C<4>,2|F<1>}	108.7080	0.310	2	108.7080	0.096	2	108.7080	0.096	2	108.3132	1.118	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(B[6]N[6]FF)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(B[6]N[6]FF){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.8400	0.000	1	107.8400	0.000	1	107.8400	0.000	1	108.3132	1.118	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,2|H<1>,4|C<3>}	109.5320	0.000	1	109.5320	0.000	1	109.5320	0.000	1	108.3132	1.118	5	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[3x6]-4:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[3x6]C[5a])(B[6]N[5a,6]FF)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[3x6]C[6,6]3)(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[3x6]C[5a])(B[6]N[5a,6]FF){2|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[3x6]C[6,6]3)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,3|C<4>,7|H<1>}	106.9985	0.192	4	106.9985	0.037	4	106.9985	0.037	4	106.9985	0.037	4	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CO){1|C<3>,1|C<4>,5|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	109.0120	0.000	1	109.0120	0.000	1	109.2206	0.686	7	109.2206	0.686	7	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]CC)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]CC){1|C<4>,3|C<3>,5|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	109.5955	0.667	2	109.5955	0.445	2	109.2206	0.686	7	109.2206	0.686	7	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]CC)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,3|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]CC){1|C<4>,2|C<3>,6|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	110.2090	0.000	1	110.2090	0.000	1	109.2206	0.686	7	109.2206	0.686	7	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CC)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<2>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CC){1|C<4>,6|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	109.3730	0.000	1	109.3730	0.000	1	109.2206	0.686	7	109.2206	0.686	7	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){2|C<4>,5|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<4>,6|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	108.3795	0.965	2	108.3795	0.932	2	109.2206	0.686	7	109.2206	0.686	7	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){1|N<3>,6|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	109.3720	0.000	1	109.3720	0.000	1	109.3720	0.000	1	109.3720	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|S<4>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|S<4>,2|C<4>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(CH3){2|H<1>,3|C<4>}	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:4:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]CO)(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF){1|H<1>,1|O<2>,2|C<4>,2|F<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]CO)(N[5a]C[5a]){2|C<4>,2|F<1>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|F<1>}	108.1810	0.000	1	108.1810	0.000	1	107.9015	0.156	2	107.9015	0.156	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:4:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,1|F<1>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<4>,6|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	107.6220	0.000	1	107.6220	0.000	1	107.9015	0.156	2	107.9015	0.156	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[5,6]-4:N[5a,6]-3:	C[5a,6]-3:N[5a,6]-3:C-3:	N[5a,6](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a,6]C)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]C[5,6]O[5]H)(N[5a,6]C[5a]C[6])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO)	N[5a,6](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a,6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]C[5,6]O[5]H)(N[5a,6]C[5a]C[6]){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	109.6660	0.000	1	109.6660	0.000	1	109.6660	0.000	1	109.6660	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	4:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5,6]-4:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]H)(C[6]C[6]FF)	C[5a,6](C[5,6]C[5,6]O[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]H)(C[6]C[6]FF){1|H<1>,1|O<2>,2|C<4>,2|F<1>}	C[5a,6](C[5,6]C[5,6]O[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a]){1|C<3>,2|C<4>,2|F<1>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|F<1>}	107.5590	0.000	1	107.5590	0.000	1	107.5590	0.000	1	107.5590	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	4:3:2:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5,6]-4:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a,6](C[5,6]C[5,6]C[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]C)(N[5a,6]C[5a]C[6])(N[5a]C[5a]){2|C<3>,3|C<4>,5|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	107.5425	0.282	2	107.5425	0.080	2	107.5425	0.080	2	107.5425	0.080	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](C[5,6]N[5,6]N[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,2|N<3>,3|H<1>}	C[5a,6](C[5,6]N[5,6]N[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|S<4>,3|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	108.9840	0.000	1	108.9840	0.000	1	108.9840	0.000	1	109.4075	0.359	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](C[6,6]N[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,5|H<1>}	C[5a,6](C[6,6]N[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,3|C<4>,5|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	109.8310	0.000	1	109.8310	0.000	1	109.8310	0.000	1	109.4075	0.359	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[5,6]C[5,6]N[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5,6]C[5,6]N[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){2|C<4>,3|H<1>,6|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|C<3>,2|C<4>,2|H<1>}	109.8170	0.000	1	109.8170	0.000	1	109.8170	0.000	1	109.8170	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:S[5a]-2:N[6]-2:	N[5a,6]-3:C[5a]-3:O-1:	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O){5|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	116.5046	0.331	21	116.5046	0.110	21	116.5046	0.110	21	116.5046	0.110	21	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:N[5a]-2:N[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<4>,2|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	106.6410	0.530	2	106.6410	0.281	2	106.6410	0.281	2	106.6410	0.281	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:2:	3:3:3:	C[5a,6]-3:C[6,6]-4:C[5a]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]2C[6])(C[5a]C[5a]C[6a])	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(N[5a,6]C[6,6]C[5a])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]2C[6])(C[5a]C[5a]C[6a]){1|H<1>,9|C<3>}	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(N[5a,6]C[6,6]C[5a])(N[5a]C[5a]){1|H<1>,7|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	106.8210	0.000	1	106.8210	0.000	1	106.8123	0.010	3	106.8123	0.010	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:2:	3:3:3:	C[5a,6]-3:C[6,6]-4:C[5a]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]C[6]2)(C[5a]C[5a]C[6a])	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(N[5a,6]C[6,6]C[5a])(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6,6a]C[6]2)(C[5a]C[5a]C[6a]){2|H<1>,8|C<3>}	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(N[5a,6]C[6,6]C[5a])(N[5a]C[5a]){1|H<1>,7|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	106.8080	0.143	2	106.8080	0.020	2	106.8123	0.010	3	106.8123	0.010	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<4>,2|C<3>,2|H<1>}	107.6480	0.000	1	107.6480	0.000	1	107.6480	0.000	1	107.5915	0.006	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H){1|C<4>,1|D<1>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D){1|C<4>,1|N<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,2|N<3>}	107.5350	0.000	1	107.5350	0.000	1	107.5350	0.000	1	107.5915	0.006	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:N[5a,6]-3:	C[5a,6]-3:N[5a,6]-3:I-1:	N[5a,6](C[5a,6]C[5a,6]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a,6]I)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(I)	N[5a,6](C[5a,6]C[5a,6]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a,6]I){2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6]){1|I<1>,1|N<3>,2|C<4>,2|F<1>,2|H<1>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(I){1|C<3>,1|N<3>,2|C<4>,2|F<1>,2|H<1>}	106.7622	0.970	4	106.7622	0.941	4	106.7622	0.941	4	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[6,6]C[5a])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6,6]C[5a,6,6]N[6])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[6,6]C[5a])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[6,6]C[5a,6,6]N[6])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|F<1>,3|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.7590	0.000	1	106.7590	0.000	1	106.7590	0.000	1	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|Br<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	104.9650	1.283	2	104.9650	1.645	2	106.6926	0.800	20	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){2|Br<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){2|Br<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	107.4382	0.676	6	107.4382	0.457	6	106.6926	0.800	20	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|Br<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.7436	0.258	7	106.7436	0.067	7	106.6926	0.800	20	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.4176	0.538	5	106.4176	0.290	5	106.6926	0.800	20	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<1>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C){1|C<1>,1|C<3>,1|N<3>,2|F<1>}	108.1225	1.753	2	108.1225	3.073	2	108.4845	1.436	4	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<1>,1|I<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<1>,1|I<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(C){1|C<1>,1|C<3>,1|N<3>,2|F<1>}	108.8465	0.844	2	108.8465	0.712	2	108.4845	1.436	4	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|Cl<1>,1|C<4>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	106.5942	0.103	4	106.5942	0.011	4	106.4946	0.188	15	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Cl<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a]){2|Cl<1>,1|N<3>,2|F<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|N<3>,2|C<3>,2|F<1>}	107.2480	0.290	2	107.2480	0.084	2	106.4946	0.188	15	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Cl<1>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|Cl<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.7865	0.101	2	106.7865	0.010	2	106.4946	0.188	15	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.1390	0.215	7	106.1390	0.046	7	106.4946	0.188	15	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	107.2610	0.083	2	107.2610	0.007	2	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|F<1>,1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<3>}	106.9535	0.107	2	106.9535	0.011	2	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.9340	0.000	1	107.4970	0.110	17	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|C<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.4135	0.500	2	107.4970	0.110	17	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.3637	0.228	10	107.4970	0.110	17	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|C<3>,2|F<1>,2|H<1>,2|N<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.7627	0.355	4	107.4970	0.110	17	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	108.0650	0.078	2	108.0650	0.006	2	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.6870	0.787	4	107.6870	0.619	4	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<2>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.0830	0.000	1	107.9430	0.042	4	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.8963	0.222	3	107.9430	0.042	4	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(H){1|Fe<10>,1|C<3>,1|H<1>,1|N<3>,2|C<4>,2|F<1>}	107.9660	0.000	1	107.9660	0.000	1	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6])(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	107.6070	0.560	2	107.6070	0.314	2	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	107.3992	0.439	10	107.3992	0.193	10	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.4146	0.331	141	107.4146	0.109	141	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|H<1>,1|I<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|I<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.5180	0.299	4	107.5180	0.090	4	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Si)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|Si<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Si<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Si)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.8380	0.000	1	106.8380	0.000	1	107.4425	0.132	190	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]Br){2|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H){2|Br<1>,1|B<4>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	106.7860	0.000	1	106.7860	0.000	1	106.7860	0.000	1	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Br<1>,1|Cl<1>,1|O<2>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	107.0765	0.207	2	107.0765	0.043	2	107.0765	0.043	2	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<3>,2|C<4>}	108.0220	0.000	1	108.0220	0.000	1	107.7095	0.597	4	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(C[6]C[5,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(C[6]C[5,6]H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|C<4>}	106.8180	0.000	1	106.8180	0.000	1	107.7095	0.597	4	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]H){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	108.6040	0.000	1	108.6040	0.000	1	107.7095	0.597	4	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H){1|B<4>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.3940	0.000	1	107.3940	0.000	1	107.7095	0.597	4	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|Br<1>,2|Cl<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br){1|Br<1>,1|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	107.7055	0.404	2	107.7055	0.163	2	106.3816	1.173	7	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]2){2|Br<1>,1|N<3>,1|S<2>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|N<3>,2|C<3>,2|F<1>}	106.6030	0.000	1	106.6030	0.000	1	106.3816	1.173	7	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Br){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	106.0275	0.846	2	106.0275	0.716	2	106.3816	1.173	7	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O){1|Br<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br){1|C<3>,1|N<3>,1|O<2>,2|F<1>}	105.3010	0.134	2	105.3010	0.018	2	106.3816	1.173	7	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|C<2>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	105.8187	0.259	3	105.8187	0.067	3	106.4961	0.454	19	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.0315	0.302	4	106.0315	0.091	4	106.4961	0.454	19	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Br<1>,2|Cl<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	107.9505	0.011	2	107.9505	0.000	2	106.4961	0.454	19	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|Cl<1>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.5610	0.150	5	106.5610	0.023	5	106.4961	0.454	19	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.6090	0.000	1	106.6090	0.000	1	106.4961	0.454	19	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.6320	0.606	4	106.6320	0.367	4	106.4961	0.454	19	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.0970	0.372	28	107.4235	0.261	67	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.6655	0.657	14	107.4235	0.261	67	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.6538	0.341	25	107.4235	0.261	67	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H){1|Fe<10>,1|C<3>,1|N<3>,2|C<4>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.7638	0.290	6	107.7638	0.084	6	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|C<4>,2|F<1>,3|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.9075	0.853	2	107.5378	0.286	6	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.3530	0.311	4	107.5378	0.286	6	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|Cl<1>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.5750	0.000	1	107.5750	0.000	1	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|Cl<1>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.2113	0.139	6	107.2113	0.019	6	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.4040	0.000	1	107.4040	0.000	1	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|N<3>,2|F<1>}	107.6700	0.000	1	107.6700	0.000	1	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.3797	0.309	3	107.3797	0.095	3	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|I<1>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|I<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.1220	0.000	1	108.1220	0.000	1	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.5489	0.343	30	107.5489	0.118	30	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.1415	0.484	20	107.1415	0.234	20	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Pt)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|Pt<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Pt)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.9395	0.431	19	107.9395	0.186	19	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.2207	0.263	3	107.2207	0.069	3	107.4828	0.239	164	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[5,6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|H<1>,1|N<2>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	108.2060	0.000	1	108.2060	0.000	1	108.2060	0.000	1	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H){2|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	108.8890	0.000	1	108.8890	0.000	1	109.0700	0.024	5	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|N<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	109.1153	0.135	4	109.1153	0.018	4	109.0700	0.024	5	107.3540	0.399	437	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<2>,1|C<4>,1|N<3>,1|S<2>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.9140	0.017	2	107.9140	0.000	2	107.6665	0.042	8	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<2>,1|C<4>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.5415	0.022	2	107.5415	0.000	2	107.6665	0.042	8	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Cl<1>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Cl<1>,1|C<2>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.7705	0.033	2	107.7705	0.001	2	107.6665	0.042	8	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<2>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.4400	0.123	2	107.4400	0.015	2	107.6665	0.042	8	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:O-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.7272	0.195	4	106.7272	0.038	4	106.7272	0.038	4	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:S-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){2|Br<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){1|Br<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	109.1330	0.170	2	109.1330	0.029	2	108.9278	0.157	4	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:S-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]S)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){1|Br<1>,1|S<2>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]S){1|Br<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|C<3>,1|N<3>,1|S<2>,2|F<1>}	108.7225	0.523	2	108.7225	0.273	2	108.9278	0.157	4	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:O-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(OC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O){1|Br<1>,1|Cl<1>,1|O<2>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O){1|Cl<1>,1|C<3>,1|N<3>,1|O<2>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(OC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	106.9410	1.315	2	106.9410	1.730	2	106.9410	1.730	2	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<2>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.6223	0.082	3	107.6223	0.007	3	107.3226	0.193	5	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.8730	0.291	2	106.8730	0.085	2	107.3226	0.193	5	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:S-2:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.5510	0.158	3	107.5510	0.025	3	107.5510	0.025	3	107.5808	0.593	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.3115	0.170	2	108.3115	0.029	2	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Br<1>,1|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.7105	0.374	2	108.7105	0.140	2	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.2620	0.000	1	108.2620	0.000	1	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.2978	0.721	11	108.2978	0.519	11	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.8950	0.000	1	108.8950	0.000	1	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.1739	0.248	7	108.1739	0.061	7	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.4660	0.000	1	107.4660	0.000	1	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.2660	0.232	2	107.2660	0.054	2	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.2214	0.244	7	107.2214	0.059	7	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.0640	0.000	1	107.0640	0.000	1	107.9802	0.467	35	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	107.8620	0.000	1	107.8620	0.000	1	107.8048	0.130	13	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[5a]N[5a]2)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[5a]N[5a]2){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	107.3930	0.000	1	107.3930	0.000	1	107.8048	0.130	13	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|Cl<1>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Cl<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]Cl){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	108.2410	0.190	2	108.2410	0.036	2	107.8048	0.130	13	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	107.7923	0.374	7	107.7923	0.140	7	107.8048	0.130	13	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|S<2>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	107.5895	0.187	2	107.5895	0.035	2	107.8048	0.130	13	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|Br<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){1|Br<1>,2|F<1>,2|N<3>,3|C<3>}	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>}	109.0970	0.000	1	109.0970	0.000	1	107.3739	1.382	9	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	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>}	106.4820	0.000	1	106.4820	0.000	1	107.3739	1.382	9	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	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>}	107.7235	0.202	4	107.7235	0.041	4	107.3739	1.382	9	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	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>}	107.5455	0.018	2	107.5455	0.000	2	107.3739	1.382	9	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	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>}	104.8010	0.000	1	104.8010	0.000	1	107.3739	1.382	9	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(C[6]C[5a,6]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<2>,4|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(C[6]C[5a,6]C){1|N<3>,2|F<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	108.6540	0.047	2	108.6540	0.002	2	108.7304	0.033	5	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(C[6]C[5a,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(C[6]C[5a,6]H){1|N<3>,2|F<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	108.7813	0.233	3	108.7813	0.054	3	108.7304	0.033	5	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]2){1|N<3>,1|S<2>,2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	107.2120	0.000	1	107.2120	0.000	1	107.2120	0.000	1	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]N)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]N){2|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H){1|Br<1>,1|B<4>,2|F<1>,2|N<3>}	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>}	109.3810	0.000	1	109.3810	0.000	1	109.3810	0.000	1	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.8110	0.000	1	108.8110	0.000	1	108.8410	0.002	2	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.8710	0.000	1	108.8710	0.000	1	108.8410	0.002	2	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:P[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(P[6]N[5a,6]OO)(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]P[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]P[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(P[6]N[5a,6]OO)(C[5a]C[5a]2){1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]P[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]P[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,2|O<1>,3|C<3>,3|H<1>}	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	107.9632	0.597	67	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a,6]-3:N[5a,6]-3:C[6]-3:	C[5a,6]-3:N[5a,6]-3:C-4:	N[5a,6](C[5a,6]C[5a,6]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(CC[5a]HH)	N[5a,6](C[5a,6]C[5a,6]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a,6]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>,3|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(CC[5a]HH){1|C<3>,1|N<3>,2|C<4>,2|F<1>,2|H<1>}	107.4340	0.000	1	107.4340	0.000	1	107.4340	0.000	1	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[6,6a]C[5a])(B[6]C[6a]2O[6])(C[5a]C[5a]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[6,6a]C[5a])(B[6]C[6a]2O[6])(C[5a]C[5a]C){2|C<4>,6|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|O<2>,3|C<3>}	107.1110	0.000	1	107.1110	0.000	1	107.3585	0.123	2	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[6,6a]C[5a])(B[6]C[6a]2O[6])(C[5a]C[5a]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[6,6a]C[5a])(B[6]C[6a]2O[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,6|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|O<2>,3|C<3>}	107.6060	0.000	1	107.6060	0.000	1	107.3585	0.123	2	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|C<2>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|C<2>}	108.2205	0.173	2	107.6082	0.245	6	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,3|C<4>}	107.3020	0.152	4	107.6082	0.245	6	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.0560	0.129	2	107.8595	0.122	10	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.8104	0.376	8	107.8595	0.122	10	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Br<1>,1|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|Br<1>,1|C<4>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	109.0033	0.393	3	109.0033	0.154	3	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<2>,1|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<2>,1|C<4>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.5242	0.673	11	108.2534	0.259	78	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.6651	0.275	17	108.2534	0.259	78	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.0538	0.417	50	108.2534	0.259	78	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(CH3){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	108.2050	0.000	1	108.2050	0.000	1	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|F<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	108.4679	0.271	8	108.4679	0.073	8	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.1875	0.371	181	108.1875	0.138	181	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|I<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|I<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.6379	0.500	13	108.6379	0.250	13	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|N<3>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,2|F<1>,2|N<3>,3|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>}	108.6095	0.063	2	108.6095	0.004	2	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|S<2>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.5220	0.860	2	108.5220	0.739	2	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.1930	0.746	3	108.1930	0.556	3	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]2H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]2H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.5455	0.173	2	107.5455	0.030	2	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]CH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.8290	0.000	1	107.8290	0.000	1	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.7667	0.429	24	107.7667	0.184	24	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|O<2>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	108.1700	0.168	2	108.1700	0.028	2	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	108.1585	0.351	20	108.1585	0.123	20	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	107.9635	0.186	2	107.9635	0.035	2	108.1810	0.207	358	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:S-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|S<4>,2|F<1>,3|C<3>}	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>}	105.6290	0.000	1	105.6290	0.000	1	105.6290	0.000	1	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[5,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[5,6]H){1|B<4>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.1010	0.000	1	107.1010	0.000	1	107.6549	0.260	11	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[5,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[5,6]H){1|B<4>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.2483	0.436	3	107.2483	0.190	3	107.6549	0.260	11	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H){1|B<4>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.3860	0.069	2	107.3860	0.005	2	107.6549	0.260	11	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H){1|B<4>,1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	108.2600	0.086	2	108.2600	0.007	2	107.6549	0.260	11	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H){1|B<4>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.8820	0.072	2	107.8820	0.005	2	107.6549	0.260	11	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Se)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]C){1|Se<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C)(C[6]N[6,6]H){1|Se<2>,1|B<4>,1|C<4>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Se)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.3020	0.000	1	108.3020	0.000	1	107.6549	0.260	11	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.2980	0.000	1	108.2980	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.7240	0.000	1	108.7240	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CC)(C[5a]C[5a]C){2|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<2>,2|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|C<2>}	108.2955	0.204	2	108.2955	0.042	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]CF)(C[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|F<1>,1|H<1>,1|N<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|F<1>,1|N<3>,2|C<4>}	107.4205	0.235	2	107.4205	0.055	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<2>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.7400	0.020	2	108.4097	0.205	12	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,4|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.6815	0.385	2	108.4097	0.205	12	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.2157	0.343	3	108.4097	0.205	12	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.1480	0.559	4	108.4097	0.205	12	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.8340	0.000	1	108.4097	0.205	12	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	108.9360	0.000	1	108.9360	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.2469	0.306	7	108.4171	0.132	11	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.7150	0.260	4	108.4171	0.132	11	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|I<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|I<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.7040	0.280	2	108.7040	0.078	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|N<3>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|C<4>,2|F<1>,2|N<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>}	109.3110	0.000	1	109.3110	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.9898	0.340	4	107.9898	0.116	4	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Br<1>,1|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]C){1|Br<1>,1|C<4>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.8380	0.140	2	108.8380	0.020	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.2950	0.443	2	108.2950	0.196	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.0072	0.348	10	108.0072	0.121	10	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC[5a]HH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC[5a]HH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.0450	0.000	1	107.0450	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.3900	0.000	1	107.5852	0.217	13	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.5181	0.416	12	107.5852	0.217	13	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	108.0490	0.000	1	108.0490	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	107.6040	0.242	14	107.6040	0.058	14	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.6310	0.000	1	107.6310	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.5465	0.407	6	107.5465	0.166	6	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.7630	0.000	1	107.7630	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[5a]CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	106.7030	0.000	1	106.7030	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.9290	0.000	1	107.9290	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	107.7470	0.000	1	107.7470	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Pt)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Pt<4>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Pt)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	108.4910	0.358	2	108.4910	0.128	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,1|S<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(CH3){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	108.5090	0.000	1	108.5090	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.5080	0.000	1	108.5080	0.000	1	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FO)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FO)(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|F<1>,1|N<3>,1|O<2>}	108.7930	0.119	2	108.7930	0.014	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FO)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FO)(C[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|F<1>,1|N<3>,1|O<2>}	107.5203	0.282	4	107.5203	0.080	4	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]OO)(C[5a]C[5a]C){1|C<2>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|O<2>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	108.5340	0.256	2	108.5340	0.066	2	108.0180	0.322	103	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-4:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]N)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NC3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|N<4>,2|F<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NC3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	105.4360	0.000	1	105.4360	0.000	1	105.4360	0.000	1	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6]-3:Si[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(Si[6]N[5a,6]CC)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3)	N[5a,6](C[5a,6]C[5a]C[6])(Si[6]N[5a,6]CC)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,4|C<4>}	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,3|C<4>}	107.3880	0.173	2	107.3880	0.030	2	107.3880	0.030	2	108.1145	0.273	479	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,2|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>}	107.7220	0.334	2	107.7220	0.111	2	107.7220	0.111	2	107.7220	0.111	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C){1|C<4>,2|O<2>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]HH){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO){2|C<4>,3|H<1>}	109.1240	0.000	1	109.1240	0.000	1	109.1240	0.000	1	109.1240	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:4:2:	3:3:1:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]HO)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]N[5a,6]HO)(N[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]HO)(C[5a]C[5a]H){1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]N[5a,6]HO)(N[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	107.0670	0.000	1	107.0670	0.000	1	107.0670	0.000	1	107.0670	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:4:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H){1|Br<1>,1|N<3>,2|H<1>,3|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H){1|H<1>,1|N<3>,3|C<4>}	107.0240	0.000	1	107.0240	0.000	1	106.7755	0.124	2	106.7755	0.124	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:4:3:	3:3:1:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]CC)(C[5a]C[5a]H){1|C<3>,1|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H){1|N<3>,3|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<4>}	106.5270	0.000	1	106.5270	0.000	1	106.7755	0.124	2	106.7755	0.124	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:4:3:	3:3:3:	C[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C){1|C<3>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO){1|C<3>,2|C<4>,2|H<1>}	109.2100	0.037	2	109.2100	0.001	2	109.2100	0.001	2	109.2100	0.001	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:4:3:	3:3:4:	C[5a,6]-3:Ge[6]-4:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5a]C[6])(Ge[6]N[5a,6]PdS)(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	N[5a,6](C[5a,6]C[5a]C[6])(Ge[6]N[5a,6]PdS)(C[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|S<2>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Pd<4>,1|C<4>,1|H<1>,1|N<3>,1|S<2>}	108.0525	0.080	2	108.0525	0.006	2	108.0525	0.006	2	108.0525	0.006	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	4:3:3:	3:3:4:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]CH)(C[5a]C[5a]C)	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6])(CH3)	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]CH)(C[5a]C[5a]C){1|O<2>,3|C<4>,3|H<1>}	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>,5|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6])(CH3){1|C<3>,3|H<1>,4|C<4>}	109.1380	0.000	1	109.1380	0.000	1	109.1010	0.003	2	109.1010	0.003	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	4:3:3:	3:3:4:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]CH)(C[5a]C[5a]C)	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]CH)(C[5a]C[5a]C){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|O<2>,3|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){2|H<1>,3|C<4>}	109.0640	0.000	1	109.0640	0.000	1	109.1010	0.003	2	109.1010	0.003	2	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:6:3:	3:3:3:	3:3:1:	C[5a,6]-3:Ga[3x6]-6:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(Ga[3x6]N[5a,6]5)(C[5a]C[5a]H)	C[5a,6](N[5a,6]Ga[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]Ga[3x6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(Ga[3x6]N[5a,6]5)(C[5a]C[5a]H){11|C<3>,2|H<1>}	C[5a,6](N[5a,6]Ga[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){2|H<1>,3|C<3>,5|N<3>}	C[5a](N[5a,6]C[5a,6]Ga[3x6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,5|N<3>}	106.1852	0.371	12	106.1852	0.138	12	106.1852	0.138	12	106.3190	0.111	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:6:3:	3:3:3:	3:3:1:	C[5a,6]-3:In[3x6]-6:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(In[3x6]N[5a,6]5)(C[5a]C[5a]H)	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]C)(H)	N[5a,6](C[5a,6]C[5a]C[6])(In[3x6]N[5a,6]5)(C[5a]C[5a]H){11|C<3>,1|C<2>,1|H<1>}	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,3|C<3>,5|N<3>}	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,5|N<3>}	106.5383	0.142	4	106.5383	0.020	4	106.4336	0.066	14	106.3190	0.111	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:6:3:	3:3:3:	3:3:1:	C[5a,6]-3:In[3x6]-6:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6]C[5a]C[6])(In[3x6]N[5a,6]5)(C[5a]C[5a]H)	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]H)(H)	N[5a,6](C[5a,6]C[5a]C[6])(In[3x6]N[5a,6]5)(C[5a]C[5a]H){11|C<3>,2|H<1>}	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){2|H<1>,3|C<3>,5|N<3>}	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,5|N<3>}	106.3918	0.285	10	106.3918	0.081	10	106.4336	0.066	14	106.3190	0.111	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:2:	3:2:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]){1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	106.9150	0.104	4	106.9150	0.011	4	106.9150	0.011	4	106.9150	0.011	4	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:2:	3:3:3:	B[6,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](B[6,6]N[5a,6,6]O[6]F)(C[5a,6]C[5a]N[6])(C[5a]C[5a]2)	C[5a,6](N[5a,6]B[6,6]C[5a])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	N[5a,6](B[6,6]N[5a,6,6]O[6]F)(C[5a,6]C[5a]N[6])(C[5a]C[5a]2){1|H<1>,1|S<2>,5|C<3>}	C[5a,6](N[5a,6]B[6,6]C[5a])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|F<1>,1|N<2>,1|N<3>,2|O<2>,3|C<3>}	106.7470	0.000	1	106.7470	0.000	1	106.7470	0.000	1	106.7470	0.000	1	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](B[5,6]N[5a,6]O[5]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(H)	N[5a,6](B[5,6]N[5a,6]O[5]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	107.6650	0.564	4	107.6650	0.318	4	107.6650	0.318	4	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	107.4762	0.543	4	107.4762	0.295	4	107.4762	0.295	4	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](B[6]N[5a,6]C[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](B[6]N[5a,6]C[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,7|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	108.0470	0.000	1	108.0470	0.000	1	107.3218	0.289	5	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|F<1>,1|N<3>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|F<1>,1|H<1>,1|N<3>,2|C<3>}	107.4345	0.375	2	107.4345	0.141	2	107.3218	0.289	5	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](B[6]N[5a,6]C[6a]O)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](B[6]N[5a,6]C[6a]O)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	106.8465	0.110	2	106.8465	0.012	2	107.3218	0.289	5	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](B[6]N[6,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	N[5a,6](B[6]N[6,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|N<3>,3|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H){1|B<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	107.3045	0.855	2	107.3045	0.731	2	107.3045	0.731	2	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5,6]C[5,5,6]N[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,5,6]N[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|H<1>,1|N<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	108.6180	0.000	2	108.6180	0.000	2	108.0579	0.175	9	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5,6]C[5,5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|H<1>,1|O<2>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	108.2140	0.000	1	108.2140	0.000	1	108.0579	0.175	9	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O){2|Br<1>,2|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,2|C<4>,2|H<1>}	108.4310	0.000	1	108.4310	0.000	1	108.0579	0.175	9	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O){1|Br<1>,2|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(Br){1|C<3>,2|C<4>,2|H<1>}	107.7690	0.099	3	107.7690	0.010	3	108.0579	0.175	9	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6](C[5,6]C[5,6]C[5]N[5])(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,6]C[5]N[5])(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|C<4>,1|N<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<2>,3|C<3>}	107.6665	0.175	2	107.6665	0.031	2	108.0579	0.175	9	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H)	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,3|C<3>}	109.1605	0.127	2	109.1605	0.016	2	109.1605	0.016	2	107.7933	0.463	26	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:3:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){2|H<1>,7|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,4|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|O<2>,3|C<3>,3|H<1>}	107.1210	0.336	12	107.1210	0.113	12	107.1210	0.113	12	107.7354	2.370	17	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:3:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C-3:C[5a]-3:	N[5a,6](B[6]N[5a,6]C[6a]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6](B[6]N[5a,6]C[6a]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|H<2>,1|N<3>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|H<2>,1|N<3>,2|C<3>}	111.0605	0.152	2	111.0605	0.023	2	111.0605	0.023	2	107.7354	2.370	17	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:3:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](B[6]N[5a,6]C[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(C[5a]C[5a]H)	N[5a,6](B[6]N[5a,6]C[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]2){2|H<1>,9|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|S<2>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(C[5a]C[5a]H){1|N<3>,1|S<2>,3|H<1>,4|C<3>}	106.9440	0.000	1	106.9440	0.000	1	106.9440	0.000	1	107.7354	2.370	17	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:3:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N-3:	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]N)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(NHH)	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]N){1|H<1>,2|C<4>,6|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,2|N<3>,3|C<3>}	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>}	106.4630	0.000	1	106.4630	0.000	1	106.4630	0.000	1	107.7354	2.370	17	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6](C[6,6]C[5a,6]C[6,6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6,6]C)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO)	N[5a,6](C[6,6]C[5a,6]C[6,6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6,6]C){2|C<3>,2|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO){1|C<4>,2|C<3>,2|H<1>}	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	107.7354	2.370	17	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[5,6]C[5,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[5,6]C[5,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,7|C<3>}	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.5340	0.304	2	107.5340	0.092	2	107.0763	0.092	10	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[5,6]C[5,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[5,6]C[5,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<4>,6|C<3>}	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	106.8390	0.107	4	106.8390	0.011	4	107.0763	0.092	10	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[5,6]C[5,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[5,6]C[5,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.0847	0.142	4	107.0847	0.020	4	107.0763	0.092	10	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<4>,4|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>,2|O<2>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	107.7550	0.154	2	107.7550	0.024	2	107.3940	0.127	8	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[5a,6]N[5a,6]O[5a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|O<2>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	107.2737	0.323	6	107.2737	0.104	6	107.3940	0.127	8	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6,6]N[5a,6,6]C[6]O[6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[6,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6,6]N[5a,6,6]C[6]O[6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<4>,5|C<3>}	C[5a,6](N[5a,6]B[6,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	107.3790	0.000	1	107.3790	0.000	1	107.3243	0.041	3	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6,6]N[5a,6,6]C[6a]O[6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[6,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6,6]N[5a,6,6]C[6a]O[6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<4>,5|C<3>}	C[5a,6](N[5a,6]B[6,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	107.1010	0.000	1	107.1010	0.000	1	107.3243	0.041	3	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6,6]N[5a,6,6]O[6]C)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[6,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6,6]N[5a,6,6]O[6]C)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](N[5a,6]B[6,6]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<3>,1|N<3>,1|O<2>,3|C<4>}	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	107.4930	0.000	1	107.4930	0.000	1	107.3243	0.041	3	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6,6a]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6,6a]C[6a,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[6,6a]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[6,6a]C[6a,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,7|C<3>}	C[5a,6](N[5a,6]B[6,6a]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.7130	0.098	2	107.7130	0.010	2	107.2713	0.143	6	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6,6a]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6,6a]C[6a,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]B[6,6a]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[6,6a]C[6a,6a]2N[5a,6])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6]B[6,6a]C[5a])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.0505	0.200	4	107.0505	0.040	4	107.2713	0.143	6	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<4>,7|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|N<3>,2|C<4>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.3300	0.405	6	107.3300	0.164	6	107.5029	0.239	10	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,7|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.5350	0.099	2	107.5350	0.010	2	107.5029	0.239	10	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<4>,1|F<1>,1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	107.9895	0.818	2	107.9895	0.669	2	107.5029	0.239	10	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<4>,6|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.7357	0.090	4	107.7357	0.008	4	107.8192	0.402	11	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<4>,6|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	106.6270	0.000	1	106.6270	0.000	1	107.8192	0.402	11	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<4>,4|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|F<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	108.4723	0.264	4	108.4723	0.070	4	107.8192	0.402	11	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6]N[5a,6]C[6a]F)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|F<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	107.2760	0.190	2	107.2760	0.036	2	107.8192	0.402	11	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	Si[4,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](Si[4,6]N[5a,6]C[4]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]Si[4,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]Si[4,6])(C[5a]C[5a]C)(CH3)	N[5a,6](Si[4,6]N[5a,6]C[4]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<3>,3|C<4>,4|H<1>}	C[5a,6](N[5a,6]Si[4,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,4|C<4>}	C[5a](N[5a,6]C[5a,6]Si[4,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,3|C<4>}	107.2709	0.311	10	107.2709	0.097	10	107.2709	0.097	10	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:3:3:	3:3:4:	Si[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](Si[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3)	N[5a,6](Si[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<4>,7|C<3>}	C[5a,6](N[5a,6]C[5a]Si[6])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	107.3025	0.056	2	107.3025	0.003	2	107.3025	0.003	2	107.3978	0.220	60	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:4:3:	3:3:4:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](B[6]N[5a,6]N[6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]HH)(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	N[5a,6](B[6]N[5a,6]N[6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]HH)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>,2|N<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|H<1>,2|C<4>,2|N<3>}	107.7390	0.351	2	107.7390	0.123	2	107.7390	0.123	2	108.0699	0.186	8	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:4:3:	3:3:4:	Ge[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](Ge[6]N[5a,6]AgCl)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	N[5a,6](Ge[6]N[5a,6]AgCl)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Ag<3>,1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Ag<3>,1|Cl<1>,1|C<4>,1|H<1>,1|N<3>}	107.6940	0.178	2	107.6940	0.032	2	108.1802	0.177	6	108.0699	0.186	8	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:4:3:	3:3:4:	Ge[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](Ge[6]N[5a,6]ClCu)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	N[5a,6](Ge[6]N[5a,6]ClCu)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Cl<1>,1|Cu<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Cl<1>,1|Cu<4>,1|C<4>,1|H<1>,1|N<3>}	108.3890	0.293	2	108.3890	0.086	2	108.1802	0.177	6	108.0699	0.186	8	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	3:4:3:	3:3:4:	Ge[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6](Ge[6]N[5a,6]ClPd)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	N[5a,6](Ge[6]N[5a,6]ClPd)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Cl<1>,1|Pd<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Cl<1>,1|Pd<4>,1|C<4>,1|H<1>,1|N<3>}	108.4575	0.233	2	108.4575	0.054	2	108.1802	0.177	6	108.0699	0.186	8	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	4:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H)	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	108.6250	0.338	3	108.6250	0.114	3	108.6250	0.114	3	108.6250	0.114	3	107.9552	2.735	1434	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a,6a]-3:	C[6,6a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6](C[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a])(C[6,6a]C[6,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6a]C[6,6a])	N[5a,6](C[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a])(C[6,6a]C[6,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6a]C[6,6a]){8|C<3>}	106.8250	0.000	1	106.8250	0.000	1	106.8250	0.000	1	106.8250	0.000	1	106.8250	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:S[5a]-2:S[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5])	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(S[5a]C[5a,6a])(S[6]C[5,6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>,2|N<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(S[5a]C[5a,6a])(S[6]C[5,6]){1|S<2>,2|C<3>,2|N<3>}	111.0080	0.421	2	111.0080	0.178	2	111.0080	0.178	2	106.8287	6.869	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]N[6]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]N[6]N){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|N<2>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]){1|N<2>,2|C<3>,2|N<3>}	106.3750	0.000	1	106.3750	0.000	1	106.3750	0.000	1	106.8287	6.869	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6,6a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6,6a]N){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6,6a]){1|N<2>,4|C<3>}	105.2190	0.000	1	105.2190	0.000	1	105.2478	0.068	5	106.8287	6.869	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6,6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6,6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6,6a]){1|O<1>,4|C<3>}	105.3700	0.000	1	105.3700	0.000	1	105.2478	0.068	5	106.8287	6.869	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]){1|Se<2>,1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6]){2|H<1>,4|C<3>}	105.2167	0.357	3	105.2167	0.127	3	105.2478	0.068	5	106.8287	6.869	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]N[6a]S)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]H){1|C<4>,1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]N[6a]S){2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]C){2|H<1>,3|C<3>}	105.6810	0.000	1	105.6810	0.000	1	105.5915	0.016	2	105.6453	0.254	4	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]O[6a]O)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]O[6a]O){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]H){2|H<1>,3|C<3>}	105.5020	0.000	1	105.5020	0.000	1	105.5915	0.016	2	105.6453	0.254	4	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:N[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	106.3050	0.000	1	106.3050	0.000	1	106.3050	0.000	1	105.6453	0.254	4	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[6,6a]-3:C[5a,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6](C[6,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a])(C[6]C[6]H)	N[5a,6](C[6,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6]){1|N<2>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	105.0930	0.000	1	105.0930	0.000	1	105.0930	0.000	1	105.6453	0.254	4	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[5,6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]N){1|C<2>,1|C<4>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[5,6]HH){1|N<3>,5|C<3>}	106.2720	0.000	1	106.2720	0.000	1	105.8615	0.337	2	105.8615	0.337	2	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]S[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]){1|S<2>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]S[6]HH){4|C<3>}	105.4510	0.000	1	105.4510	0.000	1	105.8615	0.337	2	105.8615	0.337	2	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]){8|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a,6]C[5a,6]C[6]){1|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	105.1710	0.000	1	105.1710	0.000	1	105.2480	0.012	2	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]){8|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6]C[5a,6]C[6]){1|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	105.3250	0.000	1	105.3250	0.000	1	105.2480	0.012	2	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a,6a]H)	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]C){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a,6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){2|C<4>,5|C<3>}	105.6350	0.000	1	105.6350	0.000	1	105.2473	0.119	3	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]C){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,5|C<3>}	105.1330	0.000	1	105.1330	0.000	1	105.2473	0.119	3	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]){1|H<1>,1|S<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){6|C<3>}	104.9740	0.000	1	104.9740	0.000	1	105.2473	0.119	3	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	105.9440	0.000	1	105.9440	0.000	1	105.9770	0.002	2	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]N[6]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]N[6]N){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	106.0100	0.000	1	106.0100	0.000	1	105.9770	0.002	2	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	106.5800	0.000	1	106.5800	0.000	1	106.5800	0.000	1	105.5965	0.303	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6,6]N[6,6]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]H)(C[6]C[6a]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6,6]N[6,6]C[6]){3|H<1>,6|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]H)(C[6]C[6a]C[6]){1|N<3>,6|C<3>}	107.8850	0.000	1	107.8850	0.000	1	107.8850	0.000	1	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]H){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	108.5900	0.000	1	108.5900	0.000	1	108.5900	0.000	1	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5,6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]N[5])(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]H){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]N[5])(C[5a]C[5a,6a]C){2|H<1>,5|C<3>}	108.2730	0.000	1	108.2730	0.000	1	108.2730	0.000	1	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[5a,6a]C)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]H){1|C<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[5a,6a]C){1|C<2>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H){2|H<1>,3|C<3>}	108.5470	0.000	1	108.5470	0.000	1	108.3270	0.030	5	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]H){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	108.2150	0.000	1	108.2150	0.000	1	108.3270	0.030	5	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O){1|C<4>,1|O<1>,3|C<3>}	108.3295	0.214	2	108.3295	0.046	2	108.3270	0.030	5	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]O[6]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[5,6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]O[6]N){3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[5,6a]H){1|N<2>,2|C<3>,2|H<1>,2|O<2>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H){1|N<2>,1|O<2>,3|C<3>}	108.2140	0.000	1	108.2140	0.000	1	108.3270	0.030	5	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(C[6]C[6,6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(N[6]C[6,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(C[6]C[6,6a]O){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(N[6]C[6,6a]C){1|O<1>,4|C<3>}	107.8640	0.000	1	107.8640	0.000	1	107.8640	0.000	1	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6]){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]O){1|H<1>,4|C<3>}	107.5105	0.367	2	107.5105	0.135	2	107.8673	0.449	3	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]C[6]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(C[5a,6]C[5a]C[6]){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]C[6]C){1|C<4>,1|N<2>,3|C<3>}	108.5810	0.000	1	108.5810	0.000	1	107.8673	0.449	3	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6]){1|C<4>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C){1|O<1>,4|C<3>}	106.9870	0.000	1	106.9870	0.000	1	106.9870	0.000	1	108.0643	0.253	13	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CC)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O){2|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	108.4120	0.000	1	108.5573	0.050	3	108.2493	0.117	10	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CC)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O){3|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	108.6300	0.263	2	108.5573	0.050	3	108.2493	0.117	10	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]HH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	107.8655	0.112	2	107.8655	0.013	2	108.2493	0.117	10	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CC)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O){2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	108.1185	0.484	2	108.1185	0.235	2	108.2493	0.117	10	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O){1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	108.2565	0.282	2	108.2565	0.080	2	108.2493	0.117	10	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]N[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]N[6]O){2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	108.3400	0.000	1	108.3400	0.000	1	108.2493	0.117	10	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[5,6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C[6a])(C[5,6]C[5,6]C[5]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a]){2|C<4>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C[6a])(C[5,6]C[5,6]C[5]H){3|H<1>,8|C<3>}	108.4150	0.000	1	108.4150	0.000	1	108.4150	0.000	1	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]CC)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6]){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]CC){1|H<1>,4|C<3>}	108.2640	0.208	2	108.2640	0.043	2	108.2640	0.043	2	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:Si[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]Si[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C[6a])(Si[6]C[6]CC)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]Si[6]){2|H<1>,3|C<4>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|Si<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C[6a])(Si[6]C[6]CC){2|H<1>,6|C<3>}	109.7520	0.000	1	109.7520	0.000	1	109.7520	0.000	1	108.3706	0.244	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]O){1|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	106.1480	0.000	1	106.0375	0.024	2	106.0375	0.024	2	106.0375	0.024	2	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]O){1|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	105.9270	0.000	1	106.0375	0.024	2	106.0375	0.024	2	106.0375	0.024	2	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a]H)(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a]H)(C[5a]C[5a,6a]C){1|H<1>,1|N<3>,5|C<3>}	106.9787	0.176	3	106.9787	0.031	3	106.9787	0.031	3	107.5655	0.320	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]N[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]N[5]H)(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]N[6]O){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]N[5]H)(C[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|C<4>,4|C<3>}	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	107.5655	0.320	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]O){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(C[5a]C[5a,6a]C){1|C<4>,1|O<1>,4|C<3>}	107.5550	0.000	2	107.5550	0.000	2	107.8030	0.185	3	107.5655	0.320	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]N[6]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]N[6]O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	108.2990	0.000	1	108.2990	0.000	1	107.8030	0.185	3	107.5655	0.320	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[3,6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[3,6]C[5a])	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[3,6]N[3,6]C[6a]C[3])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[3,6]C[5a]){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[3,6]N[3,6]C[6a]C[3])(C[5a]C[5a,6a]H){2|H<1>,6|C<3>}	107.9180	0.000	1	107.9180	0.000	1	107.9180	0.000	1	107.5655	0.320	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:N[6a]-2:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(N[6a]C[6a])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	106.5090	0.242	2	106.5090	0.058	2	106.5090	0.058	2	106.5090	0.058	2	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]CH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6]){2|C<3>,2|C<4>,3|H<1>}	106.3370	0.000	1	106.3370	0.000	1	106.0733	0.057	4	106.0733	0.057	4	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6]){1|C<4>,2|C<3>,4|H<1>}	106.1590	0.000	1	106.1590	0.000	1	106.0733	0.057	4	106.0733	0.057	4	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(S[6]C[6]){1|C<4>,3|C<3>,3|H<1>}	105.8985	0.185	2	105.8985	0.034	2	106.0733	0.057	4	106.0733	0.057	4	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:N[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H){1|C<4>,1|H<1>,4|C<3>}	105.9970	0.792	2	106.1170	0.357	3	106.1170	0.357	3	106.1170	0.357	3	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:N[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){4|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	106.3570	0.000	1	106.1170	0.357	3	106.1170	0.357	3	106.1170	0.357	3	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]CO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]CO){1|C<4>,2|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]HH){1|O<2>,2|C<3>,4|C<4>}	106.6570	0.000	1	106.6570	0.000	1	106.5795	0.024	6	106.5795	0.024	6	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]FF)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]CH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]FF){2|C<3>,2|C<4>,2|F<1>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|F<1>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]CH){1|C<4>,2|C<3>,2|F<1>,2|H<1>}	106.3130	0.000	1	106.3130	0.000	1	106.5795	0.024	6	106.5795	0.024	6	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]CC)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]CC){1|C<4>,2|C<3>,4|H<1>}	106.6880	0.000	1	106.6880	0.000	1	106.5795	0.024	6	106.5795	0.024	6	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|C<4>,2|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	106.4670	0.000	1	106.4670	0.000	1	106.5795	0.024	6	106.5795	0.024	6	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]O[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|O<2>,2|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]O[6]HH){1|C<4>,2|C<3>,2|H<1>}	106.6500	0.000	1	106.6500	0.000	1	106.5795	0.024	6	106.5795	0.024	6	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]O)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]O){1|Cl<1>,1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	106.7020	0.000	1	106.7020	0.000	1	106.5795	0.024	6	106.5795	0.024	6	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[5,6]FF)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[5,6])	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[5,6]FF){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[5,6]){1|H<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	108.6080	0.358	3	108.6080	0.128	3	108.8112	0.157	5	107.6518	1.161	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[6,6]FF)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[6,6])	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[6,6]FF){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[6,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	109.1160	0.252	2	109.1160	0.063	2	108.8112	0.157	5	107.6518	1.161	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF){6|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6]C[5a,6]B[6]){1|H<1>,1|N<2>,1|N<3>,2|F<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	106.5190	0.024	2	106.5190	0.001	2	106.5190	0.001	2	107.6518	1.161	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(B[6]N[6,6]FF)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[5a,6a]H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[6,6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(B[6]N[6,6]FF){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[5a,6a]H){1|H<1>,1|N<2>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[6,6]){1|N<3>,2|F<1>,5|C<3>}	108.1235	0.103	2	108.1235	0.011	2	108.1235	0.011	2	107.6518	1.161	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]H){8|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6]C[5a,6]C[6]){2|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){2|H<1>,6|C<3>}	106.6170	0.344	2	106.6170	0.118	2	106.6170	0.118	2	107.6518	1.161	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]){1|C<4>,2|H<1>,4|C<3>}	106.5690	0.246	2	106.5690	0.061	2	106.5690	0.061	2	107.6518	1.161	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:O[6]-2:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]O[6])(C[6]C[6,6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(O[6]C[6,6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]O[6])(C[6]C[6,6a]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,5|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(O[6]C[6,6a]){2|H<1>,4|C<3>}	107.4120	0.000	1	107.4120	0.000	1	107.4120	0.000	1	107.6518	1.161	14	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(B[6]N[6,6]FF)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6]C[6,6]C)	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(B[6]N[6,6]FF){1|C<2>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(C[6]C[6,6]C){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	109.2475	0.131	2	109.2475	0.017	2	109.2475	0.017	2	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:C[5,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C)(C[6]C[5a,6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a,6]C[5a,6]B[6]){1|C<4>,1|N<3>,2|F<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C)(C[6]C[5a,6]H){1|N<3>,2|F<1>,3|C<3>}	106.7960	0.000	1	106.7960	0.000	1	106.7960	0.000	1	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]2)(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C)(C[6]C[5a,6]H)	N[5a,6](C[5a,6a]C[5a,6a]2)(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6]){1|C<4>,1|H<1>,1|N<3>,2|F<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C)(C[6]C[5a,6]H){1|N<3>,2|F<1>,3|C<3>}	107.2050	0.000	1	107.2050	0.000	1	107.2050	0.000	1	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]2)(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]2)(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[5a,6]C[5a,6]B[6]){1|N<3>,2|F<1>,2|H<1>,2|S<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	107.7835	0.124	2	107.7835	0.015	2	107.7835	0.015	2	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(B[6]N[6]FF)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]N)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(B[6]N[6]FF){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,2|F<1>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]N){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	107.7600	0.228	7	107.7600	0.052	7	107.7600	0.052	7	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|H<1>,1|N<3>,2|F<1>,6|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	106.7010	0.000	1	106.7010	0.000	1	106.9142	0.285	13	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|F<1>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	107.3640	0.427	3	107.3640	0.182	3	106.9142	0.285	13	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|H<1>,1|N<3>,2|F<1>,6|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	106.4840	0.000	1	106.4840	0.000	1	106.9142	0.285	13	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]C)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]C){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	106.4560	0.242	5	106.4560	0.059	5	106.9142	0.285	13	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]C){1|N<3>,2|F<1>,5|C<3>}	107.4423	0.221	3	107.4423	0.049	3	106.9142	0.285	13	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6]){1|C<4>,1|N<3>,2|F<1>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	106.5020	0.342	2	106.7768	0.140	4	106.7768	0.140	4	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6]){1|N<3>,1|O<1>,1|O<2>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	107.0840	0.000	1	106.7768	0.140	4	106.7768	0.140	4	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	107.0190	0.000	1	106.7768	0.140	4	106.7768	0.140	4	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){3|C<3>,5|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6,6a]C){2|H<1>,4|C<3>}	109.3780	0.269	2	109.3780	0.072	2	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]C[6]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	108.9210	0.000	1	108.9210	0.000	1	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]N[6]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]N[6]O){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	109.0440	0.000	1	109.0440	0.000	1	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6a]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<2>,1|C<4>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6a]C[6]){1|C<4>,2|H<1>,5|C<3>}	109.7300	0.000	1	109.7300	0.000	1	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]O){2|C<4>,2|H<1>,3|C<3>}	108.5960	0.000	1	108.5960	0.000	1	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O){2|C<3>,2|C<4>,2|H<1>}	108.8830	0.000	1	108.8830	0.000	1	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]O)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]O[6]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|O<1>,2|C<3>,2|O<2>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	108.4640	0.000	1	108.4640	0.000	1	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]N[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]N[6]H){3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H){1|H<1>,1|N<2>,4|C<3>}	108.9525	0.117	2	108.9525	0.014	2	109.0299	0.152	10	107.7418	1.039	40	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[5,6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[5,6]HH){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,5|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[5,6]HH){2|C<3>,2|C<4>,3|H<1>}	108.6720	0.000	1	108.6720	0.000	1	108.6821	0.211	8	108.6821	0.211	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CH){1|C<4>,2|C<3>,4|H<1>}	109.4350	0.000	1	109.4350	0.000	1	108.6821	0.211	8	108.6821	0.211	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(C[6]N[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|N<3>,3|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(C[6]N[6]HH){1|C<4>,2|H<1>,5|C<3>}	108.6890	0.000	1	108.6890	0.000	1	108.6821	0.211	8	108.6821	0.211	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Cl)(C[6]C[6]CH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Cl<1>,1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Cl)(C[6]C[6]CH){3|C<3>,3|H<1>}	109.0570	0.000	1	109.0570	0.000	1	108.6821	0.211	8	108.6821	0.211	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,5|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN){2|C<3>,2|C<4>,3|H<1>}	108.9720	0.000	1	108.5920	0.289	2	108.6821	0.211	8	108.6821	0.211	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|N<3>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN){2|H<1>,4|C<3>}	108.2120	0.000	1	108.5920	0.289	2	108.6821	0.211	8	108.6821	0.211	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]2O[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]2O[6]){1|C<4>,4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH){1|O<2>,2|H<1>,4|C<3>}	108.2100	0.141	2	108.2100	0.020	2	108.6821	0.211	8	108.6821	0.211	8	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]2C[6])(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]2C[6])(C[5a]C[5a,6a]C){1|I<1>,2|H<1>,7|C<3>}	108.7570	0.000	1	108.8310	0.011	2	108.6622	0.103	5	108.6622	0.103	5	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]2C[6])(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|H<1>,1|I<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]2C[6])(C[5a]C[5a,6a]C){1|I<1>,2|H<1>,7|C<3>}	108.9050	0.000	1	108.8310	0.011	2	108.6622	0.103	5	108.6622	0.103	5	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]C){3|H<1>,5|C<3>}	108.9350	0.000	1	108.9350	0.000	1	108.6622	0.103	5	108.6622	0.103	5	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(C[5a]C[5a,6a]C){1|C<4>,2|H<1>,4|C<3>}	108.5620	0.000	1	108.5620	0.000	1	108.6622	0.103	5	108.6622	0.103	5	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]S[6]H)(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|S<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]S[6]H)(C[5a]C[5a,6a]C){1|C<4>,2|H<1>,4|C<3>}	108.1520	0.000	1	108.1520	0.000	1	108.6622	0.103	5	108.6622	0.103	5	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:4:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5,6]-4:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6]-3:N[5a]-2:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5,6]C[5,5]O[5,6]H)(C[5a,6]N[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(C[6]C[5,6]HH)	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5,6]C[5,5]O[5,6]H)(C[5a,6]N[5a]C[6]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]){1|Cl<1>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(C[6]C[5,6]HH){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	106.4920	0.000	1	106.4920	0.000	1	106.4920	0.000	1	106.4920	0.000	1	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:4:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6,6]-4:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]C)(C[6]C[6,6]CH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6]){1|S<4>,3|C<3>,3|H<1>,4|C<4>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]C)(C[6]C[6,6]CH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	108.5120	0.444	2	108.6500	0.150	5	108.6500	0.150	5	108.6500	0.150	5	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	3:4:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6,6]-4:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]C)(C[6]C[6,6]CH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6]){2|C<3>,4|H<1>,5|C<4>}	C[5a,6a](N[5a,6]C[5a,6]C[6,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]C)(C[6]C[6,6]CH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	108.7420	0.411	3	108.6500	0.150	5	108.6500	0.150	5	108.6500	0.150	5	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	4:3:3:	3:3:3:	3:2:3:	C[5,6]-4:C[5a,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:N[6]-3:	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H)	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6]){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H){1|C<4>,5|C<3>}	105.8255	0.166	2	105.5877	0.184	3	105.5877	0.184	3	105.5877	0.184	3	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	4:3:3:	3:3:3:	3:2:3:	C[5,6]-4:C[5a,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-2:N[6]-3:	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H)	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6]){1|O<1>,2|H<1>,7|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H){1|C<4>,5|C<3>}	105.1120	0.000	1	105.5877	0.184	3	105.5877	0.184	3	105.5877	0.184	3	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	C[5a,6]	4:3:3:	3:3:3:	3:4:3:	C[5,6]-4:C[5a,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	N[5a,6](C[5,6]C[5,6a]C[5]N[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]C)	N[5a,6](C[5,6]C[5,6a]C[5]N[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6]){1|N<3>,1|O<1>,2|C<4>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]C){1|N<3>,8|C<3>}	107.8070	0.000	1	107.8070	0.000	1	107.8070	0.000	1	107.8070	0.000	1	107.4659	1.667	151	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:2:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[5a]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]C[5a]O[5a])(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6]){1|C<4>,1|O<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]C[5a]O[5a])(N[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){2|C<3>,2|H<1>}	105.1525	0.067	2	105.1525	0.005	2	105.1617	0.003	3	105.2675	0.153	15	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:2:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[5a]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]S[5a])(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]S[5a])(N[5a]N[5a]){1|S<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){2|C<3>,2|H<1>}	105.1800	0.000	1	105.1800	0.000	1	105.1617	0.003	3	105.2675	0.153	15	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:2:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){2|C<3>,2|H<1>}	105.1350	0.000	1	105.2940	0.190	12	105.2940	0.190	12	105.2675	0.153	15	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:2:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|N<2>,2|C<3>}	105.2385	0.589	2	105.2940	0.190	12	105.2940	0.190	12	105.2675	0.153	15	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:2:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){2|C<3>,2|H<1>}	105.1836	0.202	8	105.2940	0.190	12	105.2940	0.190	12	105.2675	0.153	15	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:2:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){4|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){3|C<3>}	106.4470	0.000	1	105.2940	0.190	12	105.2940	0.190	12	105.2675	0.153	15	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:1:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){2|C<3>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){2|C<3>,3|H<1>}	107.6610	0.000	1	107.6610	0.000	1	107.6610	0.000	1	107.6610	0.000	1	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:S[6]-2:	N[5a,6](C[5a,6]C[5a]S[6])(C[5a]C[6a]N[5a])(C[6]C[6]O)	C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])(S[6]C[6])	N[5a,6](C[5a,6]C[5a]S[6])(C[5a]C[6a]N[5a])(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])(S[6]C[6]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	105.6870	0.000	1	105.6870	0.000	1	105.6870	0.000	1	105.6870	0.000	1	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>,2|N<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	104.9867	0.213	3	104.9867	0.046	3	104.9867	0.046	3	104.9867	0.046	3	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]Pd)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|Pd<4>,1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]Pd)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H){1|Pd<4>,2|C<3>,2|H<1>}	108.0970	0.000	1	108.0970	0.000	1	108.0970	0.000	1	108.0970	0.000	1	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[6,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-4:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[6a]){2|H<1>,2|N<3>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a])(C[6a]C[6a]2){1|C<4>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H){2|C<4>,7|C<3>}	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	109.5160	1.382	3	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]S[6]HH)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){1|S<2>,3|H<1>,6|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]S[6]HH){4|C<3>}	108.5850	0.000	1	108.5850	0.000	1	108.8555	0.146	2	109.5160	1.382	3	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a]){1|C<4>,4|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|H<1>,1|O<2>,4|C<3>}	109.1260	0.000	1	109.1260	0.000	1	108.8555	0.146	2	109.5160	1.382	3	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:4:2:	C[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]HO)(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]HO)(N[5a]C[5a]){3|C<3>,3|H<1>}	106.6650	0.000	1	106.6650	0.000	1	106.6650	0.000	1	106.2890	0.283	2	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:4:2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[3,6]-4:N[5a]-2:	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[3,6]N[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[3,6]C[3,6]C[3]H)(N[5a]C[5a])	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[3,6]N[5a])(C[5a]C[5a]C[6a]){2|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[3,6]C[3,6]C[3]H)(N[5a]C[5a]){3|H<1>,4|C<3>}	105.9130	0.000	1	105.9130	0.000	1	105.9130	0.000	1	106.2890	0.283	2	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:1:	3:4:2:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]N[6]CH)(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]N[6]CH)(N[5a]C[5a]){2|C<3>,4|H<1>}	107.5055	0.023	2	107.5055	0.001	2	107.5055	0.001	2	107.5055	0.001	2	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:S[6]-2:N[5a]-2:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(C[6]C[6,6a]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a]C[6])(S[6]C[6,6a])(N[5a]N[5a])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(C[6]C[6,6a]HH){4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,3|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(S[6]C[6,6a])(N[5a]N[5a]){2|H<1>,3|C<3>}	104.6950	0.000	1	104.6950	0.000	1	104.6950	0.000	1	104.6950	0.000	1	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]CF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]CF){1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a]){1|C<2>,1|C<4>,1|F<1>,1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|C<2>,1|F<1>,1|H<1>,1|N<3>,4|C<3>}	109.4725	0.104	2	109.4725	0.011	2	109.2322	0.093	4	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF){1|S<2>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a]){1|N<2>,1|N<3>,2|F<1>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	108.9920	0.192	2	108.9920	0.037	2	109.2322	0.093	4	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]C[6a]2){10|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<2>,1|N<3>,3|H<1>,6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,6|C<3>}	108.4690	0.496	2	108.4690	0.246	2	108.7344	0.327	8	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]Cl2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]Cl2){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){2|Cl<1>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<3>,4|C<3>}	108.6940	0.242	2	108.6940	0.058	2	108.7344	0.327	8	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	108.0880	0.000	1	108.0880	0.000	1	108.7344	0.327	8	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,3|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	108.7710	0.136	2	108.7710	0.018	2	108.7344	0.327	8	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){2|N<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<3>,2|F<1>,2|H<1>,2|N<2>,3|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|N<2>,1|N<3>,2|F<1>,3|C<3>}	109.9190	0.000	1	109.9190	0.000	1	108.7344	0.327	8	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6]C[6]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6])(B[6]N[5a,6]FF){1|Br<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6]C[6]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6]){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	108.2600	0.000	1	108.2600	0.000	1	108.2600	0.000	1	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC){1|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|C<2>,4|C<3>}	107.3940	0.030	2	106.8967	0.189	6	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC){1|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,6|C<3>}	106.6480	0.260	4	106.8967	0.189	6	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|Br<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6]){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	107.5430	0.000	1	107.5430	0.000	1	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	107.3990	0.000	1	107.3990	0.000	1	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6])(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	107.2570	0.000	1	107.2570	0.000	1	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	107.5730	0.000	1	107.5730	0.000	1	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,1|O<2>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	107.3545	0.252	2	107.1335	0.156	14	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	107.0967	0.410	12	107.1335	0.156	14	107.1259	0.163	24	107.7320	0.902	37	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:C[5a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF){1|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6]){2|F<1>,2|H<1>,2|N<3>,5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	109.2310	0.000	1	109.2310	0.000	1	109.2310	0.000	1	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF){1|C<4>,1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a]){1|C<4>,1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]C){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	109.7200	0.000	1	109.9645	0.120	2	109.5711	0.097	8	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF){1|C<4>,1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a]){1|N<3>,2|F<1>,3|H<1>,5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]C){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	110.2090	0.000	1	109.9645	0.120	2	109.5711	0.097	8	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a]){1|C<4>,1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	109.4703	0.256	3	109.4400	0.030	6	109.5711	0.097	8	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a]){1|N<3>,2|F<1>,3|H<1>,5|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(C[6]C[5a,6]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	109.4097	0.081	3	109.4400	0.030	6	109.5711	0.097	8	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a]-3:C[6]-3:N[5a,6]-3:	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){7|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2){1|N<3>,2|F<1>,2|H<1>,6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6]){1|N<3>,2|F<1>,7|C<3>}	109.5315	0.039	2	109.5315	0.002	2	109.5315	0.002	2	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	108.4893	0.947	3	108.4893	0.897	3	107.8570	0.689	7	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	107.3828	0.282	4	107.3828	0.080	4	107.8570	0.689	7	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:C[6a]-3:N[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]N[5a]O)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,1|O<1>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]N[5a]O){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	107.8150	0.000	1	107.8150	0.000	1	107.8150	0.000	1	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:B[6]-4:	N[5a,6]-3:N[5a]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	106.6170	0.064	2	106.6170	0.004	2	106.6170	0.004	2	108.6148	1.342	21	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO){1|O<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO){1|O<2>,2|H<1>,3|C<3>}	109.1160	0.000	1	109.1160	0.000	1	109.1160	0.000	1	109.1160	0.000	1	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	3:4:2:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]CC)(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,3|C<3>,3|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]CC)(N[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	106.4910	0.000	1	106.4910	0.000	1	106.4910	0.000	1	106.4910	0.000	1	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){2|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){3|C<4>,3|H<1>}	110.3510	0.000	1	110.3510	0.000	1	109.6167	0.419	3	109.6167	0.419	3	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){3|C<4>,4|H<1>}	109.2495	0.173	2	109.2495	0.030	2	109.6167	0.419	3	109.6167	0.419	3	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:4:3:	3:3:3:	3:3:2:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6](C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	107.5413	0.164	4	107.5413	0.027	4	107.5413	0.027	4	107.5413	0.027	4	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){2|Br<1>,1|N<3>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]Br){2|Br<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	109.0320	0.000	1	109.0320	0.000	1	109.0320	0.000	1	108.0830	0.998	13	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<4>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	107.9116	1.061	8	107.9116	1.125	8	108.0039	1.000	12	108.0830	0.998	13	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	107.5070	0.000	1	107.5070	0.000	1	108.0039	1.000	12	108.0830	0.998	13	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){2|H<1>,2|N<3>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	109.0350	0.033	2	109.0350	0.001	2	108.0039	1.000	12	108.0830	0.998	13	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-4:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]C){1|B<4>,1|N<3>,2|C<4>,2|F<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	107.1770	0.000	1	107.1770	0.000	1	108.0039	1.000	12	108.0830	0.998	13	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	4:3:3:	3:2:1:	3:3:3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	107.1100	0.000	1	107.0457	0.188	24	107.0457	0.188	24	107.0457	0.188	24	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	4:3:3:	3:2:1:	3:3:3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	107.5764	0.116	5	107.0457	0.188	24	107.0457	0.188	24	107.0457	0.188	24	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	4:3:3:	3:2:1:	3:3:3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	106.5720	0.000	1	107.0457	0.188	24	107.0457	0.188	24	107.0457	0.188	24	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	4:3:3:	3:2:1:	3:3:3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	106.9087	0.320	3	107.0457	0.188	24	107.0457	0.188	24	107.0457	0.188	24	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	4:3:3:	3:2:1:	3:3:3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	106.5240	0.000	1	107.0457	0.188	24	107.0457	0.188	24	107.0457	0.188	24	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	4:3:3:	3:2:1:	3:3:3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	106.9448	0.405	13	107.0457	0.188	24	107.0457	0.188	24	107.0457	0.188	24	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6]	C[5a]	C[5a,6]	4:3:3:	3:3:3:	3:3:3:	B[6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](B[6]N[5a,6]C[6a]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	N[5a,6](B[6]N[5a,6]C[6a]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]2){1|N<3>,2|H<1>,6|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]H){1|B<4>,1|H<2>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|H<2>,1|N<3>,5|C<3>}	109.9790	0.072	2	109.9790	0.005	2	109.9790	0.005	2	109.9790	0.005	2	107.4963	2.007	135	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a,6a]	C[5a,6a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a]-3:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	N[5a,6a,6a]-3:C[5a]-3:H-1:	N[5a,6a,6a](B[3x6a]C[5,6a,6a]N[6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H)	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H)	N[5a,6a,6a](B[3x6a]C[5,6a,6a]N[6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|C<2>,1|N<3>,2|H<1>,5|C<3>}	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|N<3>,2|C<3>}	109.2270	0.000	1	109.2270	0.000	1	109.5210	0.173	2	109.5210	0.173	2	109.5210	0.173	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a,6a]	C[5a,6a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a]-3:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	N[5a,6a,6a]-3:C[5a]-3:H-1:	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H)	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H)	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|N<3>,2|H<1>,6|C<3>}	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|N<3>,2|C<3>}	109.8150	0.000	1	109.8150	0.000	1	109.5210	0.173	2	109.5210	0.173	2	109.5210	0.173	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	N[5a,6a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a,6a]-3:C[5a]-3:N[6a]-3:	N[5a,6a,6a](C[5a,6a]C[5a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a]2)	C[5a,6a](N[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a,6a](N[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(N[6a]C[6a]C)	N[5a,6a,6a](C[5a,6a]C[5a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a]2){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](N[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(N[6a]C[6a]C){6|C<3>}	107.3860	0.000	1	107.3860	0.000	1	107.3860	0.000	1	107.3860	0.000	1	107.3860	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5,6,6a]-3:N[5a,6a]-3:C[5a,6]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6,6a]C[5,6,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6,6a](C[5,6,6a]C[5,6a]C[5,6])(N[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO)	N[5a,6a](C[5a,6,6a]C[5,6,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a,6,6a](C[5,6,6a]C[5,6a]C[5,6])(N[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[5a]C[6]){1|N<3>,2|C<4>,6|C<3>}	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	105.2290	0.000	1	105.2290	0.000	1	105.2290	0.000	1	105.2290	0.000	1	105.2290	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5,6]-3:C[5a,6]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]C[5])(C[5a,6]N[5a]O[6])	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a,6a](C[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]C[5])(C[5a,6]N[5a]O[6]){1|B<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	107.5885	1.228	2	107.5885	1.509	2	107.5885	1.509	2	107.1177	1.419	3	108.8677	4.202	7	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6]-3:C[6]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[5a,6]O){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.1760	0.000	1	106.1760	0.000	1	106.1760	0.000	1	107.1177	1.419	3	108.8677	4.202	7	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6]-3:C[6]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]O){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	109.2200	0.000	1	109.2200	0.000	1	109.2200	0.000	1	108.9460	0.150	2	108.8677	4.202	7	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6]){1|O<2>,4|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	108.6720	0.000	1	108.6720	0.000	1	108.6720	0.000	1	108.9460	0.150	2	108.8677	4.202	7	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6a]-3:B[5a]-4:C[6a]-3:	N[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]B[5a]C[6a])(C[6a]C[6a]O)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]FF)(C[6a]C[6a]H)	N[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]B[5a]C[6a])(C[6a]C[6a]O){2|F<1>,3|C<3>,3|H<1>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){1|O<1>,2|F<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]FF)(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>}	111.4145	0.226	2	111.4145	0.051	2	111.4145	0.051	2	111.4145	0.051	2	108.8677	4.202	7	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a]N[6a])	C[5a,6a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,6|C<3>}	C[5a,6a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a]N[6a]){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.2765	0.135	2	107.2765	0.018	2	107.2765	0.018	2	107.0343	0.185	3	107.0343	0.185	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	C[6,6a,6a]-3:N[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a,6a]C[6,6a,6a]C[5a,6a])(C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a,6a](C[6,6a,6a]B[6,6,6a]C[6,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a,6a]C[6,6a,6a]C[5a,6a])(C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,2|H<1>,6|C<3>}	C[5a,6a,6a](C[6,6a,6a]B[6,6,6a]C[6,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	106.5500	0.000	1	106.5500	0.000	1	106.5500	0.000	1	107.0343	0.185	3	107.0343	0.185	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a,6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H)	C[5a,6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6a]C[5a]C[6a]){1|O<1>,3|C<3>,4|H<1>}	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|O<1>,3|C<3>}	107.6070	0.000	1	107.6070	0.000	1	107.6070	0.000	1	107.6070	0.000	1	107.5793	0.009	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a]S[6a])	C[5a](N[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,7|C<3>}	C[5a,6a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a]S[6a]){2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	107.4730	0.000	1	107.4730	0.000	1	107.4730	0.000	1	107.4730	0.000	1	107.5793	0.009	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a,6a]-3:C[6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a,6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]C)	C[5a,6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	N[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a,6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a,6a]C[5a]C[6a]){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|O<1>,3|C<3>}	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	107.5793	0.009	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:2:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:N[5a,6a]-3:N[5a]-3:	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	104.0310	0.000	1	104.0310	0.000	1	104.0310	0.000	1	103.8915	0.039	2	105.1343	4.653	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:2:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C)	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C){2|H<1>,3|C<3>}	103.7520	0.000	1	103.7520	0.000	1	103.7520	0.000	1	103.8915	0.039	2	105.1343	4.653	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[6a,6a]-3:	N[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	N[5a,6a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]H)	C[5a,5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)	N[5a,6a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a]){1|N<3>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a,5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H){1|H<1>,5|C<3>}	107.6200	0.000	1	107.6200	0.000	1	107.6200	0.000	1	107.6200	0.000	1	105.1343	4.653	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6])	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]O[6])(C[6]C[6,6a]HH)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]O[6])(C[6]C[6,6a]HH){1|H<1>,4|C<3>}	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	109.6700	3.958	6	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6]-3:C[5a,6a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6]-3:N[6]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a,6])(C[6a]C[6a]N[6a])(C[5a]C[5a,6]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a,6])(C[6a]C[6a]N[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,4|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	107.8445	0.177	2	107.8445	0.032	2	107.8445	0.032	2	107.8445	0.032	2	109.6700	3.958	6	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6]-3:C[6]-4:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C[6a])	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C[6a]){1|C<4>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	109.7980	0.000	1	109.7980	0.000	1	109.7980	0.000	1	109.7980	0.000	1	109.6700	3.958	6	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	N[5a,6a]-3:B[5,5a]-4:C[6a]-3:	N[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6a](C[5a,6a]B[5,5a]C[6a])(C[5a,6]N[5a,6]C[6])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(B[5,5a]N[5a,6]O[5]2)(C[6a]C[6a]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5,5a]C[6])(C[6]C[6]H)	N[5a,6a](C[5a,6a]B[5,5a]C[6a])(C[5a,6]N[5a,6]C[6])(C[6a]C[6a]O){2|O<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(B[5,5a]N[5a,6]O[5]2)(C[6a]C[6a]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5,5a]C[6])(C[6]C[6]H){1|O<1>,2|H<1>,2|O<2>,3|C<3>}	112.0640	0.112	2	112.0640	0.012	2	112.0640	0.012	2	112.0640	0.012	2	109.6700	3.958	6	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,3|C<3>}	106.9640	0.298	2	106.8523	0.082	3	106.8523	0.082	3	106.8523	0.082	3	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,3|C<3>}	106.6290	0.000	1	106.8523	0.082	3	106.8523	0.082	3	106.8523	0.082	3	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(N[6a]C[6a]){2|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,7|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	109.2060	0.000	1	109.2060	0.000	1	109.2060	0.000	1	109.2060	0.000	1	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]){2|H<1>,4|C<3>}	106.0770	0.000	1	106.0770	0.000	1	106.0770	0.000	1	106.0770	0.000	1	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|N<2>,5|C<3>}	106.0260	0.000	1	106.0260	0.000	1	106.0260	0.000	1	106.0260	0.000	1	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	106.0440	0.000	1	106.0425	0.000	2	106.3378	0.244	9	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2){1|H<1>,1|I<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	106.0410	0.000	1	106.0425	0.000	2	106.3378	0.244	9	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]C){2|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	105.7465	0.363	2	105.7465	0.132	2	106.3378	0.244	9	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	106.5210	0.000	1	106.6448	0.090	4	106.3378	0.244	9	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	106.6860	0.354	3	106.6448	0.090	4	106.3378	0.244	9	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	106.8830	0.000	1	106.8830	0.000	1	106.3378	0.244	9	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]){1|O<2>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	105.4720	0.000	1	105.4720	0.000	1	105.4720	0.000	1	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(N[6a]C[6a]){1|C<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	107.1840	0.000	1	107.1840	0.000	1	107.1840	0.000	1	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a,6a]O){1|F<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F){1|O<1>,2|F<1>,3|C<3>}	105.9960	0.000	1	105.9960	0.000	1	105.7255	0.152	4	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a,6a]O){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	105.6353	0.423	3	105.6353	0.179	3	105.7255	0.152	4	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[3])(S[5a]C[5a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[3])(S[5a]C[5a,6a]){1|N<3>,1|O<1>,3|C<3>,3|C<4>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(N[6a]C[6a]){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){1|N<2>,4|C<3>}	105.9240	0.000	1	105.9240	0.000	1	105.9240	0.000	1	106.5559	3.011	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(N[6a]C[6,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(N[6a]C[6,6a]){1|C<4>,1|H<1>,3|C<3>}	106.7800	0.000	1	106.7800	0.000	1	105.9770	0.508	3	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]2){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(N[6a]C[6a]){1|C<4>,4|C<3>}	105.4200	0.000	1	105.5755	0.048	2	105.9770	0.508	3	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(N[6a]C[6a]){5|C<3>}	105.7310	0.000	1	105.5755	0.048	2	105.9770	0.508	3	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:S[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a,6a]O){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a,6a]){1|O<1>,4|C<3>}	105.1970	0.000	1	105.1970	0.000	1	105.5250	0.215	2	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:S[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	105.8530	0.000	1	105.8530	0.000	1	105.5250	0.215	2	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a]){1|O<1>,4|C<3>}	113.0490	0.000	1	113.0490	0.000	1	113.0490	0.000	1	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:S[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(N[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	113.4240	0.000	1	113.4240	0.000	1	113.4240	0.000	1	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a]){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(N[6a]C[6a]){1|H<1>,4|C<3>}	105.7460	0.000	1	105.7460	0.000	1	105.7460	0.000	1	107.6500	12.110	8	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[6a,6a]C[6a,6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,1|N<3>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[6a]N[5a]){1|H<1>,1|N<2>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	105.4390	0.000	1	105.4390	0.000	1	105.4390	0.000	1	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	104.8650	0.000	1	104.8650	0.000	1	104.8650	0.000	1	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.5170	0.327	3	105.5170	0.107	3	105.5170	0.107	3	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5,6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]N[5,6])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]N[5,6]){1|H<1>,1|N<2>,1|N<3>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.0230	0.000	1	106.0230	0.000	1	106.0230	0.000	1	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|H<1>,7|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.8753	0.253	3	105.8753	0.064	3	105.8820	0.043	4	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a]){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.9020	0.000	1	105.9020	0.000	1	105.8820	0.043	4	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a]C){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	104.6860	0.000	1	104.6860	0.000	1	104.6860	0.000	1	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){7|C<3>}	105.7420	0.000	1	105.7420	0.000	1	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){5|C<3>}	106.4030	0.236	2	106.4030	0.056	2	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	105.0970	0.000	1	105.0970	0.000	1	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2){1|C<2>,1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	106.2386	0.320	5	106.2386	0.103	5	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2){1|C<2>,1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.0820	0.000	1	106.0820	0.000	1	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>}	106.7780	0.000	1	106.7780	0.000	1	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.6040	0.000	1	106.6040	0.000	1	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|O<2>,2|C<3>,2|H<1>}	106.4500	0.000	1	106.4500	0.000	1	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]N[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]N[6a]O){1|N<2>,4|C<3>}	105.6920	0.428	4	105.6920	0.183	4	106.0894	0.246	17	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:O[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]O){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>}	107.5630	0.000	1	107.5630	0.000	1	107.5630	0.000	1	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a]){1|C<2>,1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>}	105.5360	0.000	1	105.5360	0.000	1	105.5360	0.000	1	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a]){1|H<1>,1|N<2>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	105.6747	0.478	3	105.6747	0.228	3	105.6747	0.228	3	105.9011	0.363	33	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2){8|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){1|H<1>,7|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	105.5590	0.000	1	105.5590	0.000	1	105.5275	0.002	2	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]C){6|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,5|C<3>}	105.4960	0.000	1	105.4960	0.000	1	105.5275	0.002	2	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a,6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2){8|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a]){1|H<1>,7|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	104.8460	0.000	1	104.8460	0.000	1	104.8460	0.000	1	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[6a]C[6a]){3|C<3>,4|H<1>}	108.1770	0.000	1	108.1770	0.000	1	108.1770	0.000	1	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){2|C<4>,5|C<3>}	106.1415	0.221	2	106.1415	0.049	2	106.1415	0.049	2	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2){1|H<1>,7|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	105.8580	0.164	2	105.8580	0.027	2	106.1385	0.124	4	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){2|H<1>,5|C<3>}	106.4190	0.175	2	106.4190	0.031	2	106.1385	0.124	4	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(N[6a]C[6a]){5|C<3>}	108.1450	0.000	1	108.1450	0.000	1	108.1450	0.000	1	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|C<4>,1|N<3>,5|C<3>}	105.1865	0.506	2	105.1865	0.256	2	105.1865	0.256	2	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:O[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a]){1|O<1>,4|C<3>}	108.4150	0.000	1	108.5035	0.016	2	108.5035	0.016	2	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:O[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a]){1|O<1>,4|C<3>}	108.5920	0.000	1	108.5035	0.016	2	108.5035	0.016	2	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O){3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[6a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a]){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[6a])(N[6a]C[6a]){1|H<1>,6|C<3>}	107.6390	0.000	1	107.6390	0.000	1	107.6390	0.000	1	106.6467	1.866	17	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	N[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a]){1|N<2>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	107.7227	0.084	3	107.7227	0.007	3	107.7227	0.007	3	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O)	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a]){1|H<1>,1|O<1>,7|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<1>,5|C<3>}	109.9240	0.000	1	109.9240	0.000	1	109.9240	0.000	1	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.9890	0.000	1	108.9890	0.000	1	108.8440	0.042	2	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a]){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6990	0.000	1	108.6990	0.000	1	108.8440	0.042	2	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]O[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a,6a]C[5a,6a]C[6a])(C[6a]O[6a]O){1|H<1>,5|C<3>}	108.2140	0.000	1	108.2140	0.000	1	108.2140	0.000	1	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C){3|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	107.7150	0.000	1	107.7150	0.000	1	108.6132	0.474	6	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	109.3130	0.000	1	109.2345	0.012	2	108.6132	0.474	6	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	109.1560	0.000	1	109.2345	0.012	2	108.6132	0.474	6	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[5a]){3|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	108.7170	0.000	1	108.7170	0.000	1	108.6132	0.474	6	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	107.8110	0.000	1	107.8110	0.000	1	108.6132	0.474	6	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	108.9670	0.000	1	108.9670	0.000	1	108.6132	0.474	6	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	108.4325	0.291	2	108.4325	0.084	2	108.4325	0.084	2	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){5|C<3>}	107.9983	0.095	3	107.9983	0.009	3	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2){4|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){5|C<3>}	107.8110	0.000	1	107.8110	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C){2|C<4>,3|C<3>}	108.3120	0.000	1	108.3120	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	108.4170	0.000	1	108.4170	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C){1|C<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7320	0.353	3	108.7320	0.125	3	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C){3|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	109.2415	1.132	2	109.2415	1.282	2	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	108.3685	0.197	2	108.3685	0.039	2	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]Cl)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|Cl<1>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|Cl<1>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]Cl)(C[6a]C[6a]C){2|H<1>,3|C<3>}	109.4810	0.000	1	109.4810	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	108.2110	0.000	1	108.2110	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O){1|H<1>,3|C<3>}	108.2580	0.000	1	108.2580	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	109.2820	0.000	1	109.2820	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,1|O<1>,3|C<3>}	108.6320	0.000	1	108.6320	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	109.4190	0.000	1	109.4190	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O){3|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	108.9030	0.000	1	108.6340	0.071	3	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O){3|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	108.4995	0.185	2	108.6340	0.071	3	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]O[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]O[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|O<1>,1|O<2>,3|C<3>}	108.6800	0.000	1	108.6800	0.000	1	108.6007	0.306	23	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a,6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a,6a]O){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a,6a]O){1|H<1>,1|O<1>,5|C<3>}	108.8010	0.000	1	108.8010	0.000	1	108.8010	0.000	1	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N)(N[5a]C[5a,6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]O){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N)(N[5a]C[5a,6a]H){1|O<1>,4|C<3>}	108.7420	0.000	1	108.7420	0.000	1	108.7420	0.000	1	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>}	109.8910	0.000	1	109.8060	0.086	3	109.8060	0.086	3	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>}	109.7635	0.401	2	109.8060	0.086	3	109.8060	0.086	3	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|N<2>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]C){4|C<3>}	108.0000	0.000	1	108.0000	0.000	1	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){1|I<1>,6|C<3>}	107.9020	0.751	2	107.9447	0.287	3	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){1|S<4>,6|C<3>}	108.0300	0.000	1	107.9447	0.287	3	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C){1|H<1>,4|C<3>}	107.5838	0.271	4	107.5838	0.073	4	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){3|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){7|C<3>}	107.3590	0.000	1	107.3590	0.000	1	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O){1|C<4>,4|C<3>}	107.2900	0.000	1	107.2900	0.000	1	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	106.0670	0.000	1	106.0670	0.000	1	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a]){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<2>,3|C<3>}	108.5365	0.446	2	108.5365	0.199	2	107.6891	0.472	13	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(N[6a]C[6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a]){1|C<4>,3|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(N[6a]C[6a]C){1|O<1>,4|C<3>}	107.0980	0.000	1	107.0980	0.000	1	107.0980	0.000	1	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O){6|C<3>}	106.4470	0.000	1	106.4470	0.000	1	106.4470	0.000	1	108.3762	0.678	58	107.2523	2.679	139	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:Cl-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Cl)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(Cl)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Cl)(N[6a]C[6a]){1|N<2>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|Cl<1>,1|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(Cl){1|C<3>,1|N<2>}	105.1120	0.000	1	105.1120	0.000	1	105.1120	0.000	1	105.9310	0.836	12	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	108.7160	0.000	1	106.0055	0.846	11	106.0055	0.846	11	105.9310	0.836	12	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a]){1|N<2>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	105.6827	0.208	6	106.0055	0.846	11	106.0055	0.846	11	105.9310	0.836	12	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a]){1|N<2>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	105.5560	0.000	1	106.0055	0.846	11	106.0055	0.846	11	105.9310	0.836	12	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a]){1|N<2>,1|O<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	105.9950	0.000	1	106.0055	0.846	11	106.0055	0.846	11	105.9310	0.836	12	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(N[6a]C[6a]){2|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	105.8485	0.159	2	106.0055	0.846	11	106.0055	0.846	11	105.9310	0.836	12	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN){1|C<3>,1|N<2>}	106.6240	0.000	1	106.4943	0.070	7	106.4943	0.070	7	106.4943	0.070	7	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|N<2>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN){1|C<3>,1|N<2>}	106.4690	0.330	3	106.4943	0.070	7	106.4943	0.070	7	106.4943	0.070	7	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN){1|C<3>,1|N<2>}	106.4763	0.303	3	106.4943	0.070	7	106.4943	0.070	7	106.4943	0.070	7	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N-3:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|N<2>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH){1|C<3>,1|N<2>}	106.2470	0.000	1	106.2217	0.000	3	106.2217	0.000	3	106.2217	0.000	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N-3:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|N<2>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH){1|C<3>,1|N<2>}	106.2070	0.000	1	106.2217	0.000	3	106.2217	0.000	3	106.2217	0.000	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N-3:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH){1|C<3>,1|N<2>}	106.2110	0.000	1	106.2217	0.000	3	106.2217	0.000	3	106.2217	0.000	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CF3)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|C<4>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CF3){1|C<3>,1|N<2>}	105.0970	0.000	1	105.0970	0.000	1	105.0970	0.000	1	105.0970	0.000	1	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:2:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:N[5a]-3:N-3:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|H<1>,1|N<2>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	107.2075	0.190	2	107.2075	0.036	2	107.2075	0.036	2	107.2075	0.036	2	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){2|C<3>}	106.3792	1.634	14	106.3211	2.529	15	106.3211	2.529	15	106.3211	2.529	15	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){2|C<3>}	105.5080	0.000	1	106.3211	2.529	15	106.3211	2.529	15	106.3211	2.529	15	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|H<1>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH){2|C<3>}	106.5850	0.000	1	106.5850	0.000	1	106.5850	0.000	1	106.5850	0.000	1	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CClHH)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|H<1>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CClHH){2|C<3>}	106.1420	0.000	1	106.1420	0.000	1	106.4670	0.211	2	106.3233	0.168	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|H<1>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3){2|C<3>}	106.7920	0.000	1	106.7920	0.000	1	106.4670	0.211	2	106.3233	0.168	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CClHH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,2|C<4>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CClHH){2|C<3>}	106.0360	0.000	1	106.0360	0.000	1	106.0360	0.000	1	106.3233	0.168	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[5a]N[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[6a]N[6a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[5a]N[6a])(N[5a]C[5a]){1|N<3>,2|N<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>}	107.9550	0.000	1	107.9550	0.000	1	107.9550	0.000	1	107.5805	0.281	2	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	107.2060	0.000	1	107.2060	0.000	1	107.2060	0.000	1	107.5805	0.281	2	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,4|C<3>}	105.6550	0.000	1	105.9528	0.384	4	105.9528	0.384	4	105.8898	0.280	6	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(N[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	106.0520	0.719	3	105.9528	0.384	4	105.9528	0.384	4	105.8898	0.280	6	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a]){5|C<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	105.4500	0.000	1	105.4500	0.000	1	105.7640	0.197	2	105.8898	0.280	6	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(N[6a]C[6a]){1|Cl<1>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	106.0780	0.000	1	106.0780	0.000	1	105.7640	0.197	2	105.8898	0.280	6	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|S<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	107.9510	0.000	1	107.9510	0.000	1	107.9510	0.000	1	107.9510	0.000	1	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH){3|C<3>}	107.9740	0.000	1	107.9740	0.000	1	108.1714	1.715	8	108.1714	1.715	8	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NIrC)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NIrC){3|C<3>}	107.4142	1.170	4	107.4142	1.368	4	108.1714	1.715	8	108.1714	1.715	8	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH){1|C<4>,2|C<3>}	108.0680	0.000	1	108.0680	0.000	1	108.1714	1.715	8	108.1714	1.715	8	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NIrC)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|C<3>,3|C<4>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NIrC){1|C<4>,2|C<3>}	109.8360	0.116	2	109.8360	0.013	2	108.1714	1.715	8	108.1714	1.715	8	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){3|C<3>}	110.2850	0.000	1	110.2850	0.000	1	109.7472	0.185	4	109.7472	0.185	4	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	109.5680	0.291	3	109.5680	0.084	3	109.7472	0.185	4	109.7472	0.185	4	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-2:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN){1|H<1>,2|C<3>}	109.4510	0.000	1	109.4510	0.000	1	109.4510	0.000	1	109.3595	0.017	2	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-2:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN){1|H<1>,2|C<3>}	109.2680	0.000	1	109.2680	0.000	1	109.2680	0.000	1	109.3595	0.017	2	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C){1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO){3|C<3>}	111.1120	0.000	1	111.1120	0.000	1	111.1120	0.000	1	111.1120	0.000	1	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	106.3435	0.090	2	106.3435	0.008	2	106.6545	0.068	8	108.0989	9.342	10	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	106.6050	0.172	3	106.6050	0.030	3	106.6545	0.068	8	108.0989	9.342	10	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N){2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,2|C<3>,2|N<2>}	106.9050	0.085	2	106.9113	0.004	3	106.6545	0.068	8	108.0989	9.342	10	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N){2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,2|C<3>,2|N<2>}	106.9240	0.000	1	106.9113	0.004	3	106.6545	0.068	8	108.0989	9.342	10	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|C<3>,1|N<2>,1|O<1>}	114.1540	0.000	1	114.1540	0.000	1	113.8765	0.154	2	108.0989	9.342	10	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<2>,1|O<1>}	113.5990	0.000	1	113.5990	0.000	1	113.8765	0.154	2	108.0989	9.342	10	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:N-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO){1|H<1>,1|N<2>,3|C<3>}	106.6550	0.000	1	106.6550	0.000	1	106.6550	0.000	1	106.6550	0.000	1	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,2|C<3>,2|N<2>}	107.0770	0.000	1	107.0770	0.000	1	106.9015	0.062	2	106.9083	0.031	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,2|C<3>,2|N<2>}	106.7260	0.000	1	106.7260	0.000	1	106.9015	0.062	2	106.9083	0.031	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|N<3>,2|C<3>,2|H<1>}	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>}	106.9220	0.000	1	106.9220	0.000	1	106.9220	0.000	1	106.9083	0.031	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:2:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>,1|N<2>}	107.3075	0.484	2	107.3075	0.235	2	107.3075	0.235	2	107.3075	0.235	2	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]C[6a]){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<2>,1|N<2>,2|C<3>}	106.4340	0.000	1	106.4340	0.000	1	106.9980	0.141	13	106.5721	1.006	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	107.0450	0.349	12	107.0450	0.122	12	106.9980	0.141	13	106.5721	1.006	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]N[6])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]N[6])(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	105.1110	0.000	1	105.1110	0.000	1	105.1110	0.000	1	106.5721	1.006	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<2>,2|C<3>}	103.9860	0.000	1	103.9860	0.000	1	103.9860	0.000	1	106.5721	1.006	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H){1|N<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]N[5a]){1|Cl<1>,1|C<3>,1|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,2|C<3>}	105.0830	0.000	1	105.0830	0.000	1	105.0830	0.000	1	106.5721	1.006	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,1|N<3>}	105.5970	0.000	1	105.5970	0.000	1	105.5970	0.000	1	104.3626	1.022	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>}	105.4655	0.344	2	105.4655	0.119	2	105.4655	0.119	2	104.3626	1.022	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|O<1>,2|C<4>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	103.3970	0.000	1	103.3970	0.000	1	103.3970	0.000	1	104.3626	1.022	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CCHH)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CCHH){3|C<3>}	103.8820	0.000	1	103.8820	0.000	1	103.8676	0.486	5	104.3626	1.022	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){3|C<3>}	104.3055	0.148	2	104.3055	0.022	2	103.8676	0.486	5	104.3626	1.022	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N)(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){3|C<3>}	104.1780	0.000	1	104.1780	0.000	1	103.8676	0.486	5	104.3626	1.022	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CF3)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]N[5a]){1|C<4>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CF3){3|C<3>}	102.6670	0.000	1	102.6670	0.000	1	103.8676	0.486	5	104.3626	1.022	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	105.7953	0.272	12	105.7953	0.074	12	105.7953	0.074	12	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	105.3840	0.000	1	105.3840	0.000	1	106.4486	0.518	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,4|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	107.0750	0.171	2	107.0750	0.029	2	106.4486	0.518	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	106.3545	0.329	2	106.3545	0.108	2	106.4486	0.518	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	105.8280	0.000	1	105.8280	0.000	1	106.5407	0.401	3	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.0390	0.000	1	107.0390	0.000	1	106.5407	0.401	3	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	106.7550	0.000	1	106.7550	0.000	1	106.5407	0.401	3	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:Cl-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(Cl)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(Cl){1|H<1>,4|C<3>}	106.0680	0.000	1	106.0680	0.000	1	106.0035	0.008	2	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:Cl-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H){1|N<2>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|H<1>,2|C<3>}	105.9390	0.000	1	105.9390	0.000	1	106.0035	0.008	2	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	106.0670	0.000	1	106.0670	0.000	1	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	106.8910	0.000	1	106.4350	0.416	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	105.9790	0.000	1	106.4350	0.416	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|N<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	106.4350	0.273	2	106.4350	0.074	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.4690	0.000	1	107.3385	0.034	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.2080	0.000	1	107.3385	0.034	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	106.6620	0.000	1	106.6620	0.000	1	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	106.7660	0.000	1	106.7660	0.000	1	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	106.1670	0.000	1	106.1670	0.000	1	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	106.6405	0.018	2	107.0913	0.209	21	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.6403	0.268	3	107.0913	0.209	21	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.0480	0.000	1	107.0913	0.209	21	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.0295	0.197	2	107.0913	0.209	21	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.1490	0.505	4	107.0913	0.209	21	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	106.9730	0.000	1	107.0913	0.209	21	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.0049	0.511	8	107.0913	0.209	21	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	106.4500	0.000	1	106.2497	0.240	3	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	106.6080	0.000	1	106.2497	0.240	3	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	105.6910	0.000	1	106.2497	0.240	3	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,4|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	109.6325	3.236	2	109.6325	10.474	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	106.8730	0.421	2	106.8730	0.178	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,4|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	106.5480	0.142	3	106.5480	0.020	3	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	107.2680	0.212	2	107.2680	0.045	2	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	107.5970	0.000	1	107.5970	0.000	1	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|H<1>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){1|N<3>,1|O<1>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	106.0370	0.000	1	106.0370	0.000	1	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<2>,2|H<1>,2|O<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	107.2270	0.000	1	107.2270	0.000	1	106.9956	0.822	46	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:I-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(I)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(I){1|H<1>,4|C<3>}	107.0845	0.330	2	107.0845	0.109	2	107.0845	0.109	2	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:O-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O){1|H<1>,4|C<3>}	108.9540	0.561	2	108.9540	0.315	2	108.7217	0.320	3	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:O-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O){1|H<1>,2|C<3>}	108.2570	0.000	1	108.2570	0.000	1	108.7217	0.320	3	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a]-3:O-1:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O){1|H<1>,2|C<3>}	107.9543	0.351	3	107.9543	0.123	3	107.9543	0.123	3	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	109.2130	0.000	1	109.2130	0.000	1	109.4784	0.062	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<4>,1|S<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|S<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	109.3370	0.000	1	109.3370	0.000	1	109.4784	0.062	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|O<1>,1|S<2>,2|H<1>,3|C<4>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	109.6520	0.000	1	109.6520	0.000	1	109.4784	0.062	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|O<1>,2|N<2>}	109.5950	0.318	2	109.5950	0.101	2	109.4784	0.062	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:I-1:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|O<1>,2|N<2>}	108.6830	0.406	2	108.6830	0.165	2	108.6830	0.165	2	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	106.9380	0.000	1	106.9380	0.000	1	106.8976	0.018	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	106.8875	0.151	4	106.8875	0.023	4	106.8976	0.018	5	107.0302	1.284	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a]){1|H<1>,5|C<3>}	104.6680	0.000	1	104.6680	0.000	1	104.6680	0.000	1	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,4|C<3>}	107.6630	0.000	1	107.6630	0.000	1	107.6630	0.000	1	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	104.3240	0.141	2	104.3240	0.020	2	104.3240	0.020	2	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC){1|H<1>,4|C<3>}	108.0470	0.000	1	107.4550	0.263	3	106.9623	0.598	6	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC){1|H<1>,4|C<3>}	107.1590	0.010	2	107.4550	0.263	3	106.9623	0.598	6	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO){1|H<1>,4|C<3>}	106.0610	0.072	2	106.0610	0.005	2	106.9623	0.598	6	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]){1|O<2>,4|C<3>}	107.2870	0.000	1	107.2870	0.000	1	106.9623	0.598	6	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:O-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	106.1290	0.120	2	106.1290	0.014	2	106.1290	0.014	2	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	106.6873	0.325	3	106.8434	0.133	5	106.8082	0.150	11	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	106.8170	0.000	1	106.8434	0.133	5	106.8082	0.150	11	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	107.3380	0.000	1	106.8434	0.133	5	106.8082	0.150	11	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a]){1|H<1>,4|C<3>}	106.4907	0.477	3	106.4907	0.228	3	106.8082	0.150	11	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,4|C<3>}	107.0670	0.040	3	107.0670	0.002	3	106.8082	0.150	11	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:Se-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Se<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a]){1|H<1>,4|C<3>}	106.5108	0.256	4	106.5108	0.066	4	106.6567	0.166	6	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:Se-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Se<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe){1|H<1>,4|C<3>}	106.9485	0.613	2	106.9485	0.376	2	106.6567	0.166	6	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>}	104.6260	0.000	1	104.4660	0.051	2	104.4660	0.051	2	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>}	104.3060	0.000	1	104.4660	0.051	2	104.4660	0.051	2	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,5|C<3>}	104.4820	0.000	1	104.4820	0.000	1	104.4820	0.000	1	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,5|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	103.9690	0.250	2	103.9690	0.063	2	103.9690	0.063	2	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]N[5a,6a]C[5a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[5a,6a])(C[6a]C[6a]N[6a])(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a]){3|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]N[5a,6a]C[5a])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[5a,6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	106.2595	0.282	2	106.2595	0.080	2	106.2595	0.080	2	106.2142	1.280	36	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	105.5600	0.905	2	105.5600	0.819	2	105.5600	0.819	2	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]N[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]N[6a]C){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	105.8230	0.194	2	105.8230	0.038	2	106.6315	0.884	4	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]N[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]N[6a]H){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|N<2>,3|H<1>,5|C<3>}	107.4400	0.035	2	107.4400	0.001	2	106.6315	0.884	4	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	106.6190	0.000	1	106.6190	0.000	1	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN){1|H<1>,4|C<3>}	106.6330	0.000	1	106.6330	0.000	1	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,4|C<3>}	106.5740	0.000	1	106.5740	0.000	1	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|H<1>,4|C<3>}	106.5500	0.000	1	106.6920	0.019	4	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|H<1>,4|C<3>}	106.7393	0.123	3	106.6920	0.019	4	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,2|C<3>}	106.9940	0.203	3	106.9940	0.041	3	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	106.7370	0.000	1	106.7370	0.000	1	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	107.0690	0.000	1	107.2465	0.063	2	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	107.4240	0.000	1	107.2465	0.063	2	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	106.7020	0.000	1	106.7020	0.000	1	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Se<2>,1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Se<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO){1|H<1>,2|C<3>}	106.8280	0.000	1	106.8280	0.000	1	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,2|C<3>}	105.7640	0.000	1	105.7640	0.000	1	106.7562	0.129	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]C){1|I<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|I<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	106.8088	0.589	4	106.8088	0.347	4	106.9467	0.262	6	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|Br<1>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(C[6a]C[6a]2){3|H<1>,4|C<3>}	107.2225	0.199	2	107.2225	0.039	2	106.9467	0.262	6	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|C<4>,4|C<3>}	106.1710	0.000	1	106.1710	0.000	1	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	104.8410	0.000	1	104.8410	0.000	1	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	107.2290	0.453	2	107.2290	0.205	2	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	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>}	107.6770	0.000	1	107.6770	0.000	1	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	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>}	106.8850	0.304	4	106.8850	0.092	4	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS){1|H<1>,4|C<3>}	105.7890	0.272	2	105.7890	0.074	2	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<2>,1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH){1|H<1>,2|C<3>}	107.8600	0.000	1	107.8600	0.000	1	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	107.0460	0.000	1	107.0460	0.000	1	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	107.4710	0.119	2	107.4710	0.014	2	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	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>}	106.1900	0.000	1	106.1900	0.000	1	106.7689	0.697	16	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]N)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|Br<1>,4|C<3>}	105.8210	0.000	1	105.8210	0.000	1	105.8210	0.000	1	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|N<3>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH){5|C<3>}	105.9950	0.000	1	105.9950	0.000	1	105.9950	0.000	1	106.6858	0.479	46	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN[6]HH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN[6]HH){1|H<1>,4|C<3>}	107.3090	0.000	1	107.3090	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	106.7020	0.000	1	106.7020	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HN)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HN){1|H<1>,4|C<3>}	106.5370	0.000	1	106.5370	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHN)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHN){1|H<1>,4|C<3>}	107.0950	0.000	1	107.0950	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO){1|H<1>,4|C<3>}	107.3330	0.000	1	107.3330	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHS)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHS){1|H<1>,4|C<3>}	105.9440	0.000	1	105.9440	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	106.5310	0.000	1	106.5310	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|H<1>,2|C<3>}	107.5180	0.000	1	107.5180	0.000	1	106.8711	0.284	8	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:P-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]P)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]P)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|P<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2O){1|H<1>,2|C<3>}	106.9720	0.000	1	106.9720	0.000	1	106.9720	0.000	1	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|S<4>,2|C<3>,2|H<1>}	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>}	105.6885	0.177	2	105.6885	0.032	2	105.9420	0.209	3	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:S-4:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|S<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<3>,1|S<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO){1|H<1>,2|C<3>}	106.4490	0.000	1	106.4490	0.000	1	105.9420	0.209	3	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN)	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN){1|N<2>,4|C<3>}	106.4755	0.094	4	106.4755	0.009	4	106.4755	0.009	4	106.6043	0.301	16	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:4:2:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[3]-4:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]C[3])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[6,6a]C[5a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[3]C[3]2H)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]C[3]){1|C<3>,1|H<1>,1|N<3>,2|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[6,6a]C[5a])(N[5a]N[5a]){1|C<2>,1|C<4>,1|N<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[3]C[3]2H)(N[5a]N[5a]){1|C<2>,2|C<3>,4|H<1>}	104.0380	0.000	1	104.0380	0.000	1	104.0730	0.002	2	104.2997	0.115	6	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:4:2:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[3]-4:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]N[6])(C[5a]N[5a]C[3])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[6,6a]C[5a])(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[3]C[3]2H)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]N[6])(C[5a]N[5a]C[3]){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[6,6a]C[5a])(N[5a]N[5a]){1|C<4>,2|C<3>,2|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[3]C[3]2H)(N[5a]N[5a]){1|N<2>,2|C<3>,4|H<1>}	104.1080	0.000	1	104.1080	0.000	1	104.0730	0.002	2	104.2997	0.115	6	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:4:2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[3]-4:N[5a]-2:	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C[3])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]Cl)(N[5a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[3]C[3]2H)(N[5a]N[5a])	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C[3]){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]Cl)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[3]C[3]2H)(N[5a]N[5a]){1|N<2>,2|C<3>,4|H<1>}	104.4130	0.374	4	104.4130	0.140	4	104.4130	0.140	4	104.2997	0.115	6	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	107.0460	0.000	1	107.0460	0.000	1	107.0460	0.000	1	107.6103	1.023	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]H)	C[5a,6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]H){4|C<3>}	C[5a,6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C){1|O<1>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|O<1>,3|C<3>}	108.7780	0.000	1	108.7780	0.000	1	108.7780	0.000	1	107.6103	1.023	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]N[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]N[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|O<1>,2|C<3>}	107.0070	0.000	1	107.0070	0.000	1	107.0070	0.000	1	107.6103	1.023	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	106.0480	0.000	1	106.0480	0.000	1	106.9533	0.736	3	106.9533	0.736	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C-4:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	107.4060	0.492	2	107.4060	0.242	2	106.9533	0.736	3	106.9533	0.736	3	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<3>,1|C<4>,2|C<3>}	107.9265	0.039	2	107.9265	0.002	2	107.9265	0.002	2	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	109.4740	0.048	2	109.4740	0.002	2	109.4740	0.002	2	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	109.3330	0.000	1	109.3330	0.000	1	109.3330	0.000	1	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H){1|S<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.3945	0.629	2	108.3945	0.395	2	108.3945	0.395	2	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5,5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5,5a]C[5,5a]C[5])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	N[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](C[5,5a]C[5,5a]C[5])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	110.5840	0.000	1	110.5840	0.000	1	110.5840	0.000	1	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	109.1930	0.000	1	109.1930	0.000	1	110.0427	0.851	3	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	109.9110	0.000	1	109.9110	0.000	1	110.0427	0.851	3	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|C<3>,4|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	111.0240	0.000	1	111.0240	0.000	1	110.0427	0.851	3	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:Cl-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(Cl)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(Cl){1|H<1>,1|N<3>,4|C<3>}	108.5720	0.000	1	108.5720	0.000	1	108.3860	1.014	3	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:Cl-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H){1|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,1|N<2>,1|S<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl){1|C<3>,1|N<2>,2|H<1>}	107.2990	0.000	1	107.2990	0.000	1	108.3860	1.014	3	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:Cl-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H){1|C<3>,1|N<3>,2|H<1>}	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>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	109.2870	0.000	1	109.2870	0.000	1	108.3860	1.014	3	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	109.6700	0.385	2	109.6700	0.148	2	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	109.4950	0.000	1	109.4950	0.000	1	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	109.2080	0.000	1	109.2080	0.000	1	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){2|C<3>,2|H<1>,2|N<3>}	108.8070	0.000	1	108.8070	0.000	1	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	109.2440	0.000	1	109.2440	0.000	1	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	109.4280	0.000	1	109.4280	0.000	1	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	109.2460	0.000	1	109.2460	0.000	1	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]O[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]O[6a]O){1|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	108.9360	0.000	1	108.9075	0.002	2	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]O[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]O[6a]O){1|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	108.8790	0.000	1	108.9075	0.002	2	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	109.4340	0.000	1	109.4340	0.000	1	109.2743	0.105	11	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:I-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(I)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]N[6a]H){1|C<3>,1|I<1>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|I<1>,1|N<2>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	108.8830	0.000	1	108.8830	0.000	1	108.8830	0.000	1	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:Br-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]N)(C[5a]C[5a]Br)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5,6a]O)(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]N)(C[5a]C[5a]Br){1|Br<1>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5,6a]O)(C[5a]C[5a]H){2|Br<1>,1|C<3>,1|C<4>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<3>,2|C<3>}	107.4905	0.364	4	107.4905	0.132	4	107.4905	0.132	4	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	109.3630	0.000	1	109.3630	0.000	1	109.3630	0.000	1	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<2>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]N[6a]H){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>}	109.2660	0.000	1	109.2660	0.000	1	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	108.6320	0.274	2	108.6320	0.075	2	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	108.9140	0.000	1	108.9140	0.000	1	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|I<1>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.3670	0.000	1	108.6935	0.048	4	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.8023	0.021	3	108.6935	0.048	4	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]N)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]N){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.1370	0.000	1	108.1370	0.000	1	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]C){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.5365	0.145	2	108.5365	0.021	2	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	106.5690	0.000	1	107.8987	1.331	3	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.4920	0.000	1	107.8987	1.331	3	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.6350	0.000	1	107.8987	1.331	3	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]I)(C[6a]N[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|I<1>,1|N<2>,2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]I)(C[6a]N[6a]H){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|I<1>,3|C<3>}	109.0640	0.000	1	109.0640	0.000	1	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	109.1570	0.000	1	109.1570	0.000	1	108.5841	0.380	16	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>,3|N<2>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.5570	0.037	2	109.0871	0.196	7	109.0809	0.168	8	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	109.2992	0.312	5	109.0871	0.196	7	109.0809	0.168	8	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]Si)(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|Si<4>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]Si)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	109.0370	0.000	1	109.0370	0.000	1	109.0809	0.168	8	108.8547	0.643	55	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5,5a]-3:C-2:	N[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5,5a]C[5,5a]C[5])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CN)	N[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](C[5,5a]C[5,5a]C[5])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CN){1|C<4>,3|C<3>,3|H<1>}	109.6400	0.000	1	109.6400	0.000	1	109.6400	0.000	1	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-2:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN){1|C<4>,3|C<3>}	108.4280	0.000	1	108.4280	0.000	1	108.0848	1.092	5	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-2:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN){1|H<1>,3|C<3>}	106.9770	0.068	2	106.9770	0.005	2	108.0848	1.092	5	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-2:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]F)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|F<1>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]F)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN){1|F<1>,1|H<1>,4|C<3>}	109.0210	0.192	2	109.0210	0.037	2	108.0848	1.092	5	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]){1|H<1>,3|C<3>}	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	107.2020	0.110	2	107.2020	0.012	2	107.2200	0.007	3	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C[5])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	107.2560	0.000	1	107.2560	0.000	1	107.2200	0.007	3	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:O-2:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]S)(C[6a]N[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]O){1|N<2>,2|C<3>,2|H<1>,2|S<2>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]S)(C[6a]N[6a]H){1|O<2>,1|S<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC){1|S<2>,3|C<3>}	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S){1|N<2>,2|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	107.6830	0.303	2	107.6830	0.092	2	107.6830	0.092	2	108.0644	0.927	13	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]C){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,7|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	107.5260	0.000	1	107.5260	0.000	1	107.5260	0.000	1	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|F<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	108.9830	0.000	1	108.9830	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	108.6980	0.000	1	108.6980	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	108.7320	0.000	1	108.7320	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O){1|H<1>,3|C<3>}	110.0820	0.000	1	110.0820	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<2>,1|H<1>,4|C<3>}	109.5100	0.000	1	109.5100	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	110.2870	0.000	1	110.2870	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a]){3|H<1>,6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	109.7890	0.000	1	109.7890	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	108.9730	0.000	1	108.9730	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	108.5830	0.000	1	108.5830	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,1|N<2>,2|C<3>}	110.0860	0.000	1	110.0860	0.000	1	109.3723	0.427	10	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5]-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[6a]N[5a,6a]O)	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[6a]N[5a,6a]O){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	109.4050	0.000	1	109.4050	0.000	1	109.4050	0.000	1	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){1|C<4>,3|C<3>}	108.8880	0.000	1	108.8880	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	107.6910	0.035	2	107.6910	0.001	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	109.1740	0.000	1	109.1740	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	110.3492	0.287	5	110.3492	0.083	5	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	109.0680	0.000	1	109.1635	0.018	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	109.2590	0.000	1	109.1635	0.018	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	108.9390	0.000	1	108.9390	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	109.4690	0.000	1	109.7155	0.122	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	109.9620	0.000	1	109.7155	0.122	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	108.7480	0.368	3	108.7480	0.135	3	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	108.3700	0.000	1	108.3700	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	109.5845	0.026	2	109.5845	0.001	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){2|H<1>,4|C<3>}	108.6690	0.303	2	108.6690	0.092	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){2|H<1>,4|C<3>}	109.7480	0.000	1	109.7480	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN){2|H<1>,4|C<3>}	108.5940	0.000	1	108.5940	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|P<4>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC){2|C<3>,2|H<1>}	110.7785	0.011	2	110.7785	0.000	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	108.9840	0.000	1	108.9840	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	109.1640	0.132	2	109.1640	0.017	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|Br<1>,1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	108.8840	0.000	1	108.8840	0.000	1	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<3>,1|N<2>,2|H<1>}	108.2520	0.209	2	108.2520	0.044	2	109.2377	0.725	32	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,1|I<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|I<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2){3|H<1>,5|C<3>}	109.7180	0.000	1	109.7180	0.000	1	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	109.6667	0.136	3	109.6904	0.250	5	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	110.4190	0.000	1	109.6904	0.250	5	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	109.0330	0.000	1	109.6904	0.250	5	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){7|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	109.3690	0.000	1	109.3690	0.000	1	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	109.7200	0.000	1	109.7200	0.000	1	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){4|C<3>,4|H<1>}	109.4650	0.494	2	109.1820	0.167	5	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){4|C<3>,4|H<1>}	109.3150	0.000	1	109.1820	0.167	5	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){4|C<3>,4|H<1>}	108.8325	0.036	2	109.1820	0.167	5	109.4745	0.205	13	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2){2|C<3>,2|H<1>}	108.8270	0.000	1	108.8270	0.000	1	107.7795	2.195	2	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]H){1|C<3>,1|I<1>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	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>}	106.7320	0.000	1	106.7320	0.000	1	107.7795	2.195	2	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|Br<1>,1|C<2>,1|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(C[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O){1|C<2>,1|C<4>,2|C<3>}	108.6710	0.212	3	108.6710	0.045	3	108.6710	0.045	3	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	109.4960	0.000	1	109.4960	0.000	1	109.3210	0.723	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<1>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6]){2|C<3>,2|H<1>}	108.9154	0.116	5	108.9154	0.014	5	109.3210	0.723	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<1>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H){2|C<3>,2|H<1>}	111.1740	0.000	1	111.1740	0.000	1	109.3210	0.723	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C-3:	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){2|H<1>,4|C<3>}	110.3840	0.000	1	110.1137	0.073	3	110.1137	0.073	3	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C-3:	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){2|H<1>,4|C<3>}	109.9785	0.192	2	110.1137	0.073	3	110.1137	0.073	3	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO){6|C<3>}	109.1190	0.000	1	109.1190	0.000	1	109.1190	0.000	1	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Re)(C[5a]C[5a]C)	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Re)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|C<3>}	106.7960	0.000	1	106.7960	0.000	1	108.5805	6.369	2	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[6a]-3:N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]C[5a]C)	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	110.3650	0.000	1	110.3650	0.000	1	108.5805	6.369	2	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]N[5a,6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]C[5a]C){1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]N[5a,6a]O){1|O<1>,6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){1|O<1>,5|C<3>}	107.7960	0.000	1	107.7960	0.000	1	107.7960	0.000	1	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|Br<1>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|Br<1>,3|C<3>}	108.4590	0.000	1	108.4590	0.000	1	107.9950	0.185	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	107.5920	0.000	1	107.5920	0.000	1	107.9950	0.185	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O){4|C<3>}	108.1080	0.000	1	108.1080	0.000	1	107.9950	0.185	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	107.6135	0.383	2	107.6135	0.146	2	107.9950	0.185	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	108.2895	0.327	2	108.2895	0.107	2	107.9950	0.185	7	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,7|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.2050	0.000	1	108.2050	0.000	1	108.2368	0.078	4	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O){1|C<4>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.5210	0.000	1	108.5210	0.000	1	108.2368	0.078	4	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,7|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	108.1105	0.349	2	108.1105	0.122	2	108.2368	0.078	4	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N[6]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N[6])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N[6]){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2){2|C<4>,3|C<3>,5|H<1>}	108.0970	0.000	1	108.0970	0.000	1	108.0970	0.000	1	109.0645	0.817	88	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	111.2580	0.000	1	111.2580	0.000	1	111.2580	0.000	1	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]N[6]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]N[6]H){1|H<1>,5|C<3>}	109.2170	0.000	1	109.2170	0.000	1	109.5786	0.275	5	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHHN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHHN){1|H<1>,5|C<3>}	109.7530	0.000	1	109.7530	0.000	1	109.5786	0.275	5	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	109.7810	0.000	1	109.7810	0.000	1	109.5786	0.275	5	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>}	110.2410	0.000	1	110.2410	0.000	1	109.5786	0.275	5	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|O<2>,2|C<3>}	108.9010	0.000	1	108.9010	0.000	1	109.5786	0.275	5	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CF3)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CF3){1|C<4>,3|C<3>}	107.2800	0.000	1	107.2800	0.000	1	107.2800	0.000	1	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	109.0230	0.000	1	109.0230	0.000	1	108.7690	0.129	2	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	108.5150	0.000	1	108.5150	0.000	1	108.7690	0.129	2	109.3299	1.261	9	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	4:3:3:	3:3:3:	3:3:1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:Ge[6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]N[5a,6a]C[6a]2)(C[5a,6a]Ge[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]B[6a]C[5a])(Ge[6a]C[5a,6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]N[5a,6a]C[6a]2)(C[5a,6a]Ge[6a]N[5a])(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]B[6a]C[5a])(Ge[6a]C[5a,6a]Cl)(N[5a]C[5a]C){2|C<3>,2|H<1>,2|N<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|Ge<3>,1|C<4>,1|N<3>,2|C<3>}	108.6195	0.408	2	108.6195	0.166	2	108.6195	0.166	2	108.6195	0.166	2	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]C[5a,6a]C[6a]B[5])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]B[5])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,2|O<2>,3|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|B<3>,2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<3>,1|B<4>,1|C<4>,2|C<3>}	109.2820	0.000	1	109.2820	0.000	1	108.8000	0.126	11	108.8000	0.126	11	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|Cl<1>,2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|B<4>,1|C<4>,2|C<3>}	108.5910	0.000	1	108.5910	0.000	1	108.8000	0.126	11	108.8000	0.126	11	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|B<3>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|O<2>,3|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	108.6650	0.000	1	108.6650	0.000	1	108.8000	0.126	11	108.8000	0.126	11	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|P<3>,2|N<3>,3|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){3|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	109.1790	0.000	1	109.1790	0.000	1	108.8000	0.126	11	108.8000	0.126	11	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|O<2>,2|C<3>}	108.7987	0.337	6	108.7987	0.113	6	108.8000	0.126	11	108.8000	0.126	11	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a](B[6a]C[5a,6a]C[6a]P)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]P)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|P<3>,2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|P<3>,2|C<3>}	108.2910	0.000	1	108.2910	0.000	1	108.8000	0.126	11	108.8000	0.126	11	107.5213	2.643	485	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a]){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	107.8960	0.000	1	108.0515	0.048	2	107.8823	0.110	3	107.8823	0.110	3	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a]){1|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	108.2070	0.000	1	108.0515	0.048	2	107.8823	0.110	3	107.8823	0.110	3	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(N[6a]C[6a]){1|Cl<1>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	107.5440	0.000	1	107.5440	0.000	1	107.8823	0.110	3	107.8823	0.110	3	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:2:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a]-3:C[5]-4:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|I<1>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]H){2|C<3>,2|H<1>}	107.0030	0.000	1	107.0030	0.000	1	107.0030	0.000	1	107.0030	0.000	1	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,3|H<1>}	108.6940	0.000	1	108.6940	0.000	1	108.6940	0.000	1	108.6940	0.000	1	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a]){1|N<2>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a]){1|N<3>,2|C<3>,3|N<2>}	103.6553	0.704	3	103.6553	0.496	3	103.6553	0.496	3	104.0781	0.343	7	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N[5a]-2:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2){1|H<1>,1|S<2>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a]){1|C<4>,1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	104.1620	0.000	1	104.1620	0.000	1	104.1620	0.000	1	104.0781	0.343	7	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	104.6320	0.000	1	104.5600	0.010	2	104.4730	0.028	3	104.0781	0.343	7	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	104.4880	0.000	1	104.5600	0.010	2	104.4730	0.028	3	104.0781	0.343	7	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]N[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]N[6a]C){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>}	104.2990	0.000	1	104.2990	0.000	1	104.4730	0.028	3	104.0781	0.343	7	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){1|C<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|C<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	107.5940	0.000	1	107.5940	0.000	1	107.5940	0.000	1	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|C<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	106.9620	0.000	1	106.6827	0.116	6	106.7737	0.140	10	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	106.5145	0.279	4	106.6827	0.116	6	106.7737	0.140	10	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	107.0760	0.000	1	106.6827	0.116	6	106.7737	0.140	10	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|Br<1>,1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	106.9790	0.000	1	107.2315	0.128	2	106.7737	0.140	10	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	107.4840	0.000	1	107.2315	0.128	2	106.7737	0.140	10	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]S)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	106.5890	0.127	2	106.5890	0.016	2	106.7737	0.140	10	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|Br<1>,2|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|Br<1>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){1|H<1>,3|C<3>}	105.8990	0.000	1	105.8990	0.000	1	105.8990	0.000	1	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]H)(N[6a]C[6a]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(C[5a]C[6a]N[5a]){2|H<1>,6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]H)(N[6a]C[6a]2){1|O<1>,5|C<3>}	105.5100	0.000	1	105.5100	0.000	1	105.5100	0.000	1	106.6723	0.347	13	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){2|C<3>,3|H<1>}	107.1970	0.000	1	107.1970	0.000	1	107.1970	0.000	1	107.0035	0.043	4	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]2)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]C){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	106.7430	0.000	1	106.7430	0.000	1	106.7430	0.000	1	107.0035	0.043	4	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){2|C<3>,3|H<1>}	107.1380	0.000	1	107.1380	0.000	1	107.0370	0.020	2	107.0035	0.043	4	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,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>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a])(N[6a]C[6a]){1|N<3>,2|C<3>,2|H<1>}	106.9360	0.000	1	106.9360	0.000	1	107.0370	0.020	2	107.0035	0.043	4	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	107.1380	0.000	2	107.1380	0.000	2	107.0700	0.014	3	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	106.9340	0.000	1	106.9340	0.000	1	107.0700	0.014	3	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,5|C<3>}	107.0565	0.115	2	107.0565	0.013	2	107.0540	0.158	15	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	107.5220	0.081	2	107.5220	0.006	2	107.0540	0.158	15	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	107.0230	0.632	3	107.0230	0.399	3	107.0540	0.158	15	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	107.1414	0.300	5	107.1414	0.090	5	107.0540	0.158	15	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	106.5860	0.000	1	106.6257	0.004	3	107.0540	0.158	15	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	106.6455	0.078	2	106.6257	0.004	3	107.0540	0.158	15	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a]){1|H<1>,8|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	106.3650	0.000	1	106.3650	0.000	1	106.3650	0.000	1	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(C[5a]C[5a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(N[6a]N[6a])	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(C[5a]C[5a]2){1|N<2>,3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(N[6a]N[6a]){1|H<1>,3|C<3>}	108.3560	0.140	2	108.3560	0.020	2	108.3560	0.020	2	107.1475	0.297	21	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){2|N<3>,7|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|B<3>,2|H<1>,7|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	107.8275	0.153	2	107.8275	0.024	2	107.8275	0.024	2	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	110.5530	0.000	1	110.5530	0.000	1	110.5530	0.000	1	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]O){1|N<3>,3|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	108.6665	0.784	2	108.6665	0.615	2	108.6665	0.615	2	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.3910	0.223	2	109.3910	0.050	2	108.9892	0.155	5	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7920	0.062	2	108.7920	0.004	2	108.9892	0.155	5	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5800	0.000	1	108.5800	0.000	1	108.9892	0.155	5	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	109.1850	0.000	1	109.1850	0.000	1	109.4263	0.431	3	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	109.5470	0.880	2	109.5470	0.774	2	109.4263	0.431	3	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	109.0040	0.000	2	109.0040	0.000	2	109.0040	0.000	2	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Cl<1>,1|C<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.7240	0.000	1	109.7240	0.000	1	109.3050	0.217	3	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	109.0955	0.412	2	109.0955	0.170	2	109.3050	0.217	3	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.2770	0.000	1	109.2770	0.000	1	109.1470	0.099	8	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	109.4340	0.000	1	109.4340	0.000	1	109.1470	0.099	8	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1280	0.000	1	109.1280	0.000	1	109.1470	0.099	8	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1700	0.000	1	109.1700	0.000	1	109.1470	0.099	8	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,4|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>}	109.0418	0.428	4	109.0418	0.183	4	109.1470	0.099	8	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.2380	0.000	1	108.2380	0.000	1	108.2380	0.000	1	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,2|H<1>,6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,2|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	109.1140	0.000	1	109.1140	0.000	1	108.8365	0.154	2	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[5])(C[6a]C[6a]2){3|H<1>,8|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O){1|C<4>,3|C<3>}	108.5590	0.000	1	108.5590	0.000	1	108.8365	0.154	2	109.0268	0.371	29	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:3:4:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	107.3780	0.000	1	107.3780	0.000	1	107.3780	0.000	1	107.3780	0.000	1	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	3:3:3:	3:4:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[6]-4:C[5a]-3:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6])(C[6a]C[6a]H){1|F<1>,1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,7|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	106.5715	1.182	2	106.5715	1.396	2	106.5715	1.396	2	106.5715	1.396	2	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	4:3:3:	3:3:3:	4:3:3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){1|Cl<1>,2|N<3>,7|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Cl<1>,1|B<4>,2|H<1>,7|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	109.4050	0.000	1	109.4050	0.000	1	109.3953	0.067	3	109.3953	0.067	3	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a,6a]	C[5a]	C[5a,6a]	4:3:3:	3:3:3:	4:3:3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	N[5a,6a](B[6a]N[5a,6a]C[6a]F)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a,6a](B[6a]N[5a,6a]C[6a]F)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|B<4>,1|F<1>,1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|F<1>,2|N<3>,7|C<3>}	109.3905	0.367	2	109.3905	0.135	2	109.3953	0.067	3	109.3953	0.067	3	107.5983	2.444	86	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.8550	0.000	1	107.8550	0.000	1	107.8550	0.000	1	107.8550	0.000	1	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]CC)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]CC){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.6380	0.000	1	108.6380	0.000	1	108.3900	0.123	2	108.3900	0.123	2	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.1420	0.000	1	108.1420	0.000	1	108.3900	0.123	2	108.3900	0.123	2	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]2N[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]2N[5])(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.5290	0.000	1	106.5290	0.000	1	106.5290	0.000	1	107.1254	0.237	5	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]H){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7470	0.000	1	107.7470	0.000	1	107.7470	0.000	1	107.1254	0.237	5	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.4860	0.000	1	107.4860	0.000	1	107.1170	0.102	3	107.1254	0.237	5	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,2|C<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.9330	0.000	1	106.9325	0.000	2	107.1170	0.102	3	107.1254	0.237	5	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,2|C<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H){1|N<3>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.9320	0.000	1	106.9325	0.000	2	107.1170	0.102	3	107.1254	0.237	5	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6,6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6,6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>}	107.7530	0.000	1	107.7530	0.000	1	107.5906	0.029	12	107.5906	0.029	12	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>}	107.4720	0.000	1	107.6153	0.013	10	107.5906	0.029	12	107.5906	0.029	12	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.6312	0.110	9	107.6153	0.013	10	107.5906	0.029	12	107.5906	0.029	12	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[6,6a]C[5,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,6]C[6,6a]C[5,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.1810	0.000	1	107.1810	0.000	1	107.5906	0.029	12	107.5906	0.029	12	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|H<1>,1|O<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,5|C<3>}	107.1270	0.000	1	107.1270	0.000	1	108.2197	0.895	3	108.2197	0.895	3	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|Si<4>,3|H<1>,6|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|H<1>,2|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6a])(C[6a]C[6a]H){1|Si<4>,2|H<1>,4|C<3>}	108.7660	0.000	2	108.7660	0.000	2	108.2197	0.895	3	108.2197	0.895	3	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.1820	0.000	1	107.1820	0.000	1	107.1820	0.000	1	107.1820	0.000	1	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5,5]-4:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO)	C[5,5a](C[5,5]C[5,5a]C[5,6a]C[5])(C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO){1|C<4>,1|H<1>,5|C<3>}	C[5,5a](C[5,5]C[5,5a]C[5,6a]C[5])(C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C){1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	106.7040	0.000	2	106.7040	0.000	2	106.7040	0.000	2	106.7040	0.000	2	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){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])(N[5a]C[5a,6a]C){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.2775	0.221	2	107.2775	0.049	2	107.6258	0.120	11	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|B<3>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|B<3>,2|C<3>,2|H<1>}	107.6910	0.000	1	107.6910	0.000	1	107.6258	0.120	11	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){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])(N[5a]C[5a,6a]C){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.4070	0.000	1	107.4070	0.000	1	107.6258	0.120	11	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|Si<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	107.7920	0.157	3	107.7473	0.126	7	107.6258	0.120	11	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|Si<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	107.7138	0.482	4	107.7473	0.126	7	107.6258	0.120	11	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)(CCHH)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)(CCHH){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C){6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.5150	0.000	1	107.5150	0.000	1	107.6653	0.048	3	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)(CH3)	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)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)(CH3){1|H<1>,1|N<3>,1|P<4>,3|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>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	107.7405	0.250	2	107.7405	0.062	2	107.6653	0.048	3	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:N[5a]-3:N[5]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5])(CCHH)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(N[5]C[5,5]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5])(CCHH){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(N[5]C[5,5]S){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	105.6820	0.000	1	105.6820	0.000	1	105.6820	0.000	1	107.5041	0.347	15	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.6290	0.000	1	106.2543	0.110	3	106.2543	0.110	3	106.2543	0.110	3	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH){1|O<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.0670	0.095	2	106.2543	0.110	3	106.2543	0.110	3	106.2543	0.110	3	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]H)(N[5a]C[5a,6a]C){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.4290	0.000	1	107.4290	0.000	1	107.0843	0.089	3	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]S[5]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3){1|H<1>,2|C<3>,2|C<4>,2|S<2>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]S[5]2)(N[5a]C[5a,6a]C){2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.9120	0.000	2	106.9120	0.000	2	107.0843	0.089	3	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]H)(N[5a]C[5a,6a]C){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.5310	0.000	1	107.5310	0.000	1	107.5310	0.000	1	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.5880	0.000	1	107.0210	0.643	2	107.0210	0.643	2	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.4540	0.000	1	107.0210	0.643	2	107.0210	0.643	2	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:P[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5])(CH3)	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[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5])(CH3){1|H<1>,1|O<1>,5|C<3>}	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[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	107.0560	0.844	2	107.0560	0.713	2	107.0560	0.713	2	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,5]C[3x5]O[5]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,5]C[3x5]O[5]H)(N[5a]C[5a,6a]S){3|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	105.9940	0.000	1	105.9940	0.000	1	105.9940	0.000	1	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]H)(N[5a]C[5a,6a]S){1|C<4>,1|N<3>,1|S<4>,2|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.1760	0.000	1	106.1760	0.000	1	106.1760	0.000	1	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5,5,6,6]C[5a,6a])(C[5]C[5,5,6,6]HH)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5,5,6,6]C[5a,6a])(C[5]C[5,5,6,6]HH)(N[5a]C[5a,6a]S){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.0470	0.197	2	107.0470	0.039	2	106.9368	0.077	5	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5,5]C[6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5,5]C[6a]H)(N[5a]C[5a,6a]S){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.2480	0.000	1	107.2480	0.000	1	106.9368	0.077	5	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]S){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.6050	0.000	1	106.6050	0.000	1	106.9368	0.077	5	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.7370	0.000	1	106.7370	0.000	1	106.9368	0.077	5	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:Si-4:	C[5,5a]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SiC3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]Si)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]Si)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SiC3){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]Si){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]Si)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	102.9950	0.000	2	102.9950	0.000	2	102.9950	0.000	2	106.4578	1.934	17	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5]-4:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S){2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.3120	0.000	1	106.3120	0.000	1	106.3120	0.000	1	106.3120	0.000	1	107.1616	1.018	62	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:1:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:D-1:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(D)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5])	C[5a](N[5a]C[5,5a]D)(N[5a]N[5,5a])(CH3)	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(D){1|C<3>,1|N<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5]){1|C<3>,1|C<4>,1|D<1>}	C[5a](N[5a]C[5,5a]D)(N[5a]N[5,5a])(CH3){1|C<3>,1|N<2>}	105.7230	0.000	1	105.7230	0.000	1	105.7230	0.000	1	106.1235	0.321	2	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:1:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5])	C[5a](N[5a]C[5,5a]H)(N[5a]N[5,5a])(CH3)	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5,5a]H)(N[5a]N[5,5a])(CH3){1|C<3>,1|N<2>}	106.5240	0.000	1	106.5240	0.000	1	106.5240	0.000	1	106.1235	0.321	2	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]O)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	107.1960	0.000	1	107.1960	0.000	1	107.1960	0.000	1	107.1960	0.000	1	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){1|C<3>,1|C<4>}	108.4160	0.209	2	109.1863	0.815	4	109.1037	0.489	7	109.1037	0.489	7	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	109.9565	0.169	2	109.1863	0.815	4	109.1037	0.489	7	109.1037	0.489	7	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	108.9770	0.000	1	108.9770	0.000	1	109.1037	0.489	7	109.1037	0.489	7	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|C<3>,1|C<4>,1|N<2>,1|O<1>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5]){2|C<3>}	109.0020	0.652	2	109.0020	0.425	2	109.1037	0.489	7	109.1037	0.489	7	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:N-3:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH)	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH){1|C<3>,1|N<2>}	106.3700	0.000	1	106.3765	0.000	2	106.3765	0.000	2	106.3765	0.000	2	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:N-3:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH)	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,2|N<3>}	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH){1|C<3>,1|N<2>}	106.3830	0.000	1	106.3765	0.000	2	106.3765	0.000	2	106.3765	0.000	2	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5,5a]C[6a])(N[5a]C[5,5a])(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])(N[5a]C[5a]C[6a]){1|N<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5,5a]C[6a])(N[5a]C[5,5a])(H){4|C<3>}	105.1180	0.000	1	105.1180	0.000	1	105.1180	0.000	1	105.1180	0.000	1	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:N-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5a]O[5a])(N[5a]C[5,5a]N)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH){1|O<2>,5|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N){1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5a]O[5a])(N[5a]C[5,5a]N){1|H<1>,6|C<3>}	109.3165	0.025	2	109.3165	0.001	2	109.3165	0.001	2	109.2644	0.039	5	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:N-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N){1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,6|C<3>}	108.9780	0.000	1	109.2297	0.074	3	109.2297	0.074	3	109.2644	0.039	5	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:N-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N){1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.3555	0.228	2	109.2297	0.074	3	109.2297	0.074	3	109.2644	0.039	5	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:C[6]-4:	C[5,5a]-3:N[5a]-3:N[5]-2:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]N)(C[6]C[6]2H)	C[5,5a](C[5,5a]C[5,6a]C[5a])(N[5a]C[5a]C[6])(N[5]C[5,6a])	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6])(NC[6])	N[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]N)(C[6]C[6]2H){2|C<4>,3|C<3>,4|H<1>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(N[5a]C[5a]C[6])(N[5]C[5,6a]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6])(NC[6]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	107.7370	0.000	1	107.7370	0.000	1	107.7370	0.000	1	107.7370	0.000	1	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a]-3:C-4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]C)(C[5]O[5]N)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]C)(C[5]O[5]N){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH){1|C<4>,3|C<3>}	105.4330	0.000	1	105.4330	0.000	1	105.4330	0.000	1	105.4330	0.000	1	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5,5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5,5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]S)(C[5]C[5]O)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]S)(C[5]C[5]O){1|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH){1|C<3>,1|C<4>}	106.5690	0.000	1	106.5690	0.000	1	106.5690	0.000	1	106.5690	0.000	1	107.9572	2.493	21	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:1:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])2(H)	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])2(H){4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a]){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a]){2|C<3>,2|S<2>}	105.9250	0.000	1	105.9250	0.000	1	105.9250	0.000	1	105.9250	0.000	1	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:H-1:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(H){2|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]H){1|H<1>,1|S<2>,3|C<3>}	107.5865	0.151	2	107.5865	0.023	2	107.5865	0.023	2	107.5865	0.023	2	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO){4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	104.3040	0.052	2	104.3040	0.003	2	104.3040	0.003	2	104.4797	0.094	3	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])2(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])2(C[6a]C[6a]2){2|H<1>,2|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(N[5a]C[5a]){1|Si<4>,1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(N[5a]C[5a]){1|N<2>,1|S<2>,3|C<3>}	104.8310	0.000	1	104.8310	0.000	1	104.8310	0.000	1	104.4797	0.094	3	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C[6a])(S[5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,6|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a]){1|H<1>,1|S<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C[6a])(S[5a]C[5a,6a]){1|S<2>,5|C<3>}	105.8170	0.000	1	105.8170	0.000	1	105.8170	0.000	1	105.8170	0.000	1	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>}	106.4150	0.000	1	106.1420	0.149	2	106.3150	0.090	4	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	105.8690	0.000	1	106.1420	0.149	2	106.3150	0.090	4	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	106.5200	0.000	1	106.5200	0.000	1	106.3150	0.090	4	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6a]O)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6a]O){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	106.4560	0.000	1	106.4560	0.000	1	106.3150	0.090	4	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[6a]C[6a]2){1|N<3>,2|S<2>,3|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a]){1|S<2>,6|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	106.6511	0.409	12	106.6511	0.167	12	106.6511	0.167	12	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(C[6a]C[6a]2){2|H<1>,2|N<3>,6|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a]){1|N<3>,2|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a]){1|N<3>,2|H<1>,5|C<3>}	105.6610	0.000	1	105.6610	0.000	1	106.3570	0.969	2	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(C[6a]C[6a]2){2|H<1>,2|S<2>,6|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a]){1|H<1>,1|S<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C[6a]){1|H<1>,1|S<2>,5|C<3>}	107.0530	0.000	1	107.0530	0.000	1	106.3570	0.969	2	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]C)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(C[6a]C[6a]2){2|C<4>,2|H<1>,2|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,3|C<3>}	107.0460	0.000	1	107.0460	0.000	1	106.7626	0.253	5	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	106.6810	0.000	1	106.6917	0.304	4	106.7626	0.253	5	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	106.6953	0.675	3	106.6917	0.304	4	106.7626	0.253	5	106.5913	0.213	23	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CC3)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CC3){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|Si<4>,1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|Si<4>,1|N<2>,1|S<2>}	104.6735	0.253	4	104.6735	0.064	4	105.1727	0.471	12	105.1727	0.471	12	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|Br<1>,1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|Br<1>,1|N<2>,1|S<2>}	105.2270	0.000	1	105.4224	0.499	8	105.1727	0.471	12	105.1727	0.471	12	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,1|S<2>}	105.9912	0.121	4	105.4224	0.499	8	105.1727	0.471	12	105.1727	0.471	12	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|H<1>,1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|H<1>,1|N<2>,1|S<2>}	104.5525	0.698	2	105.4224	0.499	8	105.1727	0.471	12	105.1727	0.471	12	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|Si<4>,1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(N[5a]C[5a]){1|Si<4>,1|N<2>,1|S<2>}	105.0820	0.000	1	105.4224	0.499	8	105.1727	0.471	12	105.1727	0.471	12	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(CCHH){1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	105.8490	0.000	1	105.8490	0.000	1	105.8490	0.000	1	105.8490	0.000	1	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH){1|H<1>,1|N<3>,2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C){1|C<4>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	106.9655	0.522	4	106.9655	0.272	4	106.9655	0.272	4	107.0903	0.232	6	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(CCHH){2|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]C){1|H<1>,1|S<2>,3|C<3>}	107.6190	0.000	1	107.6190	0.000	1	107.6190	0.000	1	107.0903	0.232	6	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(N[5a]C[5a,5a]C)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH){1|H<1>,2|C<3>,3|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(N[5a]C[5a,5a]C){1|S<2>,3|C<3>}	107.0610	0.000	1	107.0610	0.000	1	107.0610	0.000	1	107.0903	0.232	6	106.1718	0.942	49	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	107.6380	0.412	3	107.6380	0.170	3	107.4768	0.135	5	107.5221	0.081	8	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	107.2350	0.062	2	107.2350	0.004	2	107.4768	0.135	5	107.5221	0.081	8	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	107.5720	0.000	1	107.5720	0.000	1	107.5720	0.000	1	107.5221	0.081	8	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(H)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	107.6105	0.049	2	107.6105	0.002	2	107.6105	0.002	2	107.5221	0.081	8	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a]){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.0300	0.000	1	107.0300	0.000	1	107.0300	0.000	1	107.0300	0.000	1	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a]-3:C[5,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(C[5,5a]C[5,5a]C[5])(N[5a]C[5a,6a]C){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.5420	0.000	1	107.5420	0.000	1	107.5420	0.000	1	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	107.4800	0.000	1	107.4800	0.000	1	106.8503	0.393	3	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	106.5355	0.438	2	106.5355	0.192	2	106.8503	0.393	3	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a]-3:N[5a,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|N<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1880	0.123	2	108.1880	0.015	2	108.1880	0.015	2	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|C<2>,1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9020	0.000	1	107.9020	0.000	1	107.3350	0.643	2	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH){1|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.7680	0.000	1	106.7680	0.000	1	107.3350	0.643	2	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	105.8580	0.000	1	105.8580	0.000	1	105.8580	0.000	1	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	103.9230	0.000	1	103.9230	0.000	1	103.9230	0.000	1	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C-4:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	107.6962	0.204	5	107.6962	0.042	5	107.6962	0.042	5	107.1601	1.274	15	107.2753	0.832	24	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H){3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O){1|C<3>,1|N<2>}	109.3960	0.000	1	109.3960	0.000	1	109.3960	0.000	1	109.3960	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:2:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5]){1|C<3>,1|S<2>}	104.4930	0.000	1	104.4930	0.000	1	104.4930	0.000	1	104.4930	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,5a]H)(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](N[5a]C[5a,5a]H)(N[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	106.3080	0.000	1	106.3080	0.000	1	106.3080	0.000	1	106.3080	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){5|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	108.4155	0.040	2	108.4155	0.002	2	108.5172	0.153	5	108.2413	1.095	7	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	109.1900	0.000	1	109.1900	0.000	1	108.5172	0.153	5	108.2413	1.095	7	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	108.2825	0.168	2	108.2825	0.028	2	108.5172	0.153	5	108.2413	1.095	7	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|N<3>}	106.0310	0.000	1	106.0310	0.000	1	106.0310	0.000	1	108.2413	1.095	7	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]H)(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	109.0720	0.000	1	109.0720	0.000	1	109.0720	0.000	1	108.2413	1.095	7	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-4:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S)(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO){1|C<3>,1|N<3>}	105.3150	0.000	1	105.3150	0.000	1	105.3150	0.000	1	105.3150	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2	C[5a](N[5a]C[5a,5a]C)2(O)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2{2|C<2>,2|O<1>}	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	112.4806	0.787	44	112.4806	0.619	44	112.4806	0.619	44	112.4806	0.619	44	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH){1|C<3>,1|N<2>}	106.3040	0.000	1	106.3040	0.000	1	106.3040	0.000	1	106.3040	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H){1|N<2>,1|N<3>,2|C<3>}	105.1750	0.000	1	105.1750	0.000	1	105.1750	0.000	1	105.1965	0.001	2	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a,5a](N[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	C[5a,5a](N[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H){1|N<2>,1|N<3>,2|C<3>}	105.2180	0.000	1	105.2180	0.000	1	105.2180	0.000	1	105.1965	0.001	2	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO){1|C<3>,1|S<2>}	107.2400	0.000	1	107.2400	0.000	1	107.2400	0.000	1	106.9740	0.142	2	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,2|C<2>,5|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	106.7080	0.000	1	106.7080	0.000	1	106.7080	0.000	1	106.9740	0.142	2	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,5a]-3:C[5]-3:C[5a]-3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5]C[5]N[5])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5])	C[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]H)(CC[5a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5]C[5]N[5])(C[5a]C[5a]C){1|H<1>,6|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]H)(CC[5a]C[6a]H){1|N<2>,1|N<3>,2|C<3>}	103.8220	0.082	2	103.8220	0.007	2	103.8220	0.007	2	103.8220	0.007	2	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|N<2>}	107.6140	0.000	1	107.6140	0.000	1	107.6140	0.000	1	107.6140	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH)	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a]C)(S[5a]C[5a]){2|O<1>}	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O){2|S<2>}	113.4630	0.000	1	113.4630	0.000	1	113.4630	0.000	1	113.4630	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|H<1>,2|N<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|B<4>,1|S<2>}	107.9100	0.000	1	107.5240	0.298	2	107.5240	0.298	2	107.5240	0.298	2	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|N<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|B<4>,1|S<2>}	107.1380	0.000	1	107.5240	0.298	2	107.5240	0.298	2	107.5240	0.298	2	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|S<2>}	107.4555	0.033	2	107.4555	0.001	2	107.3412	0.201	6	107.0854	0.629	10	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|S<2>}	107.0640	0.438	3	107.0640	0.192	3	107.3412	0.201	6	107.0854	0.629	10	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|S<2>}	107.9440	0.000	1	107.9440	0.000	1	107.3412	0.201	6	107.0854	0.629	10	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(CH3)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,5a]C)2(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,5a]C)2(H){2|C<3>}	106.0745	1.433	2	106.0745	2.054	2	106.0745	2.054	2	107.0854	0.629	10	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CH3)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C){1|Cl<1>,2|N<2>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|N<3>}	107.1760	0.000	1	107.1760	0.000	1	107.1760	0.000	1	107.0854	0.629	10	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){2|C<3>}	107.4820	0.000	1	107.4820	0.000	1	107.4820	0.000	1	107.0854	0.629	10	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)(NC)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3){1|C<3>,1|H<1>,2|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)(NC){1|C<3>,1|N<3>}	107.1930	0.000	1	107.1930	0.000	1	107.1930	0.000	1	107.1930	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:4:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-4:	N[5a,5a]-3:B[5a]-4:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	N[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|B<4>,1|C<3>}	109.8990	0.000	1	109.8990	0.000	1	109.8990	0.000	1	109.8990	0.000	1	110.1886	8.733	78	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6,6]-3:C[5a,6a]-3:C-4:	C[5a,6,6]-3:C[4x6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6,6]C[5a,6,6]C[4x6])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6,6](C[5a,6,6]C[5a,6a]C[4x6])(C[4x6]C[3x6]C[4x6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6,6]C[6a])(N[5a]C[5a,6,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6,6]C[5a,6,6]C[4x6])(C[5a,6a]C[5a,6a]C[6a])(CH3){2|C<3>,2|H<1>,3|C<4>}	C[5a,6,6](C[5a,6,6]C[5a,6a]C[4x6])(C[4x6]C[3x6]C[4x6]H)(N[5a]C[5a,6a]C){1|H<1>,3|C<3>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6,6]C[6a])(N[5a]C[5a,6,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.2920	0.000	1	107.2920	0.000	1	107.2920	0.000	1	107.2920	0.000	1	107.2920	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6]-3:C[5a]-3:C-4:	C[5,3x6]-4:C[5a,6,6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6]C[5a,6,6]C[5,3x6])(C[5a]C[5a]H)(CH3)	C[5a,6,6](C[5,3x6]C[5,6,6]C[5,6]C[6])(C[5a,6,6]C[3,6,6]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6,6]N)(N[5a]C[5a,6,6]C)(H)	N[5a](C[5a,6,6]C[5a,6,6]C[5,3x6])(C[5a]C[5a]H)(CH3){1|N<3>,4|C<4>}	C[5a,6,6](C[5,3x6]C[5,6,6]C[5,6]C[6])(C[5a,6,6]C[3,6,6]C[5a])(N[5a]C[5a]C){1|C<3>,1|N<3>,4|C<4>,6|H<1>}	C[5a](C[5a]C[5a,6,6]N)(N[5a]C[5a,6,6]C)(H){2|C<4>}	108.9740	0.000	1	108.9740	0.000	1	108.9740	0.000	1	108.9740	0.000	1	108.9740	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6a]-3:C[5a]-3:C-4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,3|H<1>,6|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	109.1060	0.000	1	108.9654	0.126	7	108.9238	0.098	10	108.9238	0.098	10	108.9238	0.098	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6a]-3:C[5a]-3:C-4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,4|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	109.4830	0.000	1	108.9654	0.126	7	108.9238	0.098	10	108.9238	0.098	10	108.9238	0.098	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6a]-3:C[5a]-3:C-4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,8|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	108.6555	0.303	2	108.9654	0.126	7	108.9238	0.098	10	108.9238	0.098	10	108.9238	0.098	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6a]-3:C[5a]-3:C-4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,2|H<1>,6|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	109.1170	0.154	2	108.9654	0.126	7	108.9238	0.098	10	108.9238	0.098	10	108.9238	0.098	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6a]-3:C[5a]-3:C-4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|N<2>,2|H<1>,6|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	108.6240	0.000	1	108.9654	0.126	7	108.9238	0.098	10	108.9238	0.098	10	108.9238	0.098	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6a]-3:C[5a]-3:C-4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,6|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	108.7730	0.000	1	108.7730	0.000	1	108.9238	0.098	10	108.9238	0.098	10	108.9238	0.098	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6,6a]-3:C[5a]-3:C-4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	108.8535	0.288	2	108.8535	0.083	2	108.9238	0.098	10	108.9238	0.098	10	108.9238	0.098	10	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a,6]C[6,6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(N[5a]C[5a,6]C[6a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a,6]C[6,6a])(C[6a]C[6a]2){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,5a]C[6a]){1|C<4>,1|H<1>,1|N<3>,2|C<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(N[5a]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<4>,5|C<3>}	107.2930	0.000	1	107.2930	0.000	1	107.2930	0.000	1	107.2930	0.000	1	107.5790	0.075	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a,6]C[6])(CCHH)	C[5a,6](C[5a,6]C[5a,5a]S[6])(N[5a]C[5a,5a]C)(C[6]S[6]S)	C[5a,5a](C[5a,5a]C[5a,6]S[5a])(N[5a]C[5a,6]C)(C[5a]S[5a]O)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a,6]C[6])(CCHH){1|O<1>,1|S<1>,4|S<2>}	C[5a,6](C[5a,6]C[5a,5a]S[6])(N[5a]C[5a,5a]C)(C[6]S[6]S){1|C<3>,1|C<4>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,6]S[5a])(N[5a]C[5a,6]C)(C[5a]S[5a]O){1|C<3>,1|S<2>}	107.7220	0.163	2	107.7220	0.026	2	107.7220	0.026	2	107.7220	0.026	2	107.5790	0.075	3	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6]	3:3:1:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a](C[5a,6]C[5a,6]N[6])2(H)	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a])	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a])	N[5a](C[5a,6]C[5a,6]N[6])2(H){2|C<3>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a]){1|N<2>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a]){1|N<2>,1|S<2>,2|C<3>}	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	109.0673	1.310	4	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6]	3:3:1:	3:4:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:O-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a,6]C[5a,6]C[6])(O)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6]O)	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a]C[5a,6]O)(C[6]N[6]H)	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a,6]C[5a,6]C[6])(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a]C[5a,6]O)(C[6]N[6]H){1|C<3>,2|C<4>,2|H<1>}	108.2480	0.000	1	108.2480	0.000	1	108.2480	0.000	1	108.2480	0.000	1	109.0673	1.310	4	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6]C[5a,6]C[6])2(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a]C[5a,6]C[6a])(C[6]C[6,6a]O)	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a]C[5a,6]C[6a])(C[6]C[6]HH)	N[5a](C[5a,6]C[5a,6]C[6])2(C[6a]C[6a]2){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a]C[5a,6]C[6a])(C[6]C[6,6a]O){1|C<4>,1|O<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[6])(N[5a]C[5a,6]C[6a])(C[6]C[6]HH){1|O<1>,3|C<4>,4|C<3>}	108.6295	0.062	2	108.6295	0.004	2	108.6295	0.004	2	108.6295	0.004	2	109.0673	1.310	4	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H){1|C<2>,1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	108.7690	0.000	1	108.7690	0.000	1	108.2111	0.186	18	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4712	0.298	6	108.4712	0.089	6	108.2111	0.186	18	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|N<2>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	107.8920	0.393	2	107.8920	0.155	2	108.2111	0.186	18	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.0611	0.445	8	108.0611	0.198	8	108.2111	0.186	18	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.9310	0.000	1	107.9310	0.000	1	108.2111	0.186	18	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[6,6a]C[5a,6a]N[6,6a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[6,6a]C[5a,6a]N[6,6a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.7340	0.007	2	107.7340	0.000	2	107.7340	0.000	2	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.6040	0.000	1	107.6040	0.000	1	108.3789	0.111	14	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.5197	0.247	6	108.5197	0.061	6	108.3789	0.111	14	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H){1|B<4>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	108.3689	0.262	7	108.3689	0.069	7	108.3789	0.111	14	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	107.8360	0.000	1	107.8360	0.000	1	107.6508	0.279	4	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.0180	0.000	1	107.5890	0.395	3	107.6508	0.279	4	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.8745	0.549	2	107.5890	0.395	3	107.6508	0.279	4	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5,5,6,6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5,5,6,6]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.9900	0.000	1	107.9900	0.000	1	107.9900	0.000	1	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5]N[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5]N[6]){1|Ir<6>,1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6380	0.000	1	107.6380	0.000	1	108.4782	0.334	9	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|Ir<6>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7205	0.101	2	108.7990	0.024	3	108.4782	0.334	9	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|Re<6>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.9560	0.000	1	108.7990	0.024	3	108.4782	0.334	9	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]C[6]){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.3180	0.000	1	109.3180	0.000	1	108.4782	0.334	9	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]N[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]N[6]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.9990	0.000	1	107.9990	0.000	1	108.4782	0.334	9	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|Pd<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6200	0.000	1	108.6200	0.000	1	108.4782	0.334	9	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]H){1|Re<6>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1660	0.676	2	108.1660	0.457	2	108.4782	0.334	9	108.2389	0.231	48	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.1830	0.000	1	108.1830	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3250	0.000	1	108.3250	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]CC)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]CC){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4640	0.000	1	108.4640	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.8267	0.036	3	108.8267	0.001	3	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.9635	0.429	2	108.9635	0.184	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6]C[6]CC)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6]C[6]CC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.9030	0.000	1	108.9030	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]CH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]CH){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.1450	0.283	2	109.1450	0.080	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.5240	0.000	1	109.0935	0.649	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.6630	0.000	1	109.0935	0.649	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.9990	0.000	1	108.3145	0.199	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.6300	0.000	1	108.3145	0.199	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	108.9790	0.000	1	108.9790	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	109.6630	0.000	1	109.6525	0.000	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|S<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	109.6420	0.000	1	109.6525	0.000	2	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[5]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[5]H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.8820	0.000	1	107.8820	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]HH){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2150	0.000	1	108.2150	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.6430	0.000	1	108.6430	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2560	0.000	1	108.2560	0.000	1	108.7576	0.273	22	108.7576	0.273	22	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	107.4880	0.000	1	107.4880	0.000	1	107.1104	0.084	5	107.1104	0.084	5	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a]){1|C<3>,2|C<4>,2|H<1>}	107.2570	0.000	1	107.0160	0.052	4	107.1104	0.084	5	107.1104	0.084	5	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a]){1|C<3>,2|C<4>,2|H<1>}	106.9357	0.199	3	107.0160	0.052	4	107.1104	0.084	5	107.1104	0.084	5	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[4,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2550	0.000	1	108.0175	0.156	4	108.0175	0.156	4	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[4,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.9383	0.442	3	108.0175	0.156	4	108.0175	0.156	4	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H){2|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.1170	0.000	1	108.1170	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H){2|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.6850	0.000	1	108.6850	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,2|C<3>,2|C<4>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4990	0.000	1	108.4990	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3360	0.000	1	108.3360	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]O[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]O[5]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.1270	0.000	1	108.1270	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<3>,2|C<4>,2|H<1>}	108.3310	0.000	1	108.3310	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.0870	0.000	1	108.3649	0.106	11	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3713	0.081	3	108.3649	0.106	11	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.5430	0.000	1	108.3649	0.106	11	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3433	0.316	3	108.3649	0.106	11	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.9980	0.000	1	108.3649	0.106	11	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.9830	0.000	1	108.3649	0.106	11	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2590	0.000	1	108.3649	0.106	11	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<3>,2|C<4>,2|H<1>}	108.2800	0.000	1	108.2800	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.5243	0.103	3	108.3993	0.118	12	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3577	0.390	9	108.3993	0.118	12	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	109.0150	0.000	1	109.0150	0.000	1	108.3934	0.101	31	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]S[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]S[6]H)(N[5a]C[5a,6a]H){1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0740	0.000	1	108.0740	0.000	1	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]O[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]O[6]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0505	0.166	2	108.0505	0.028	2	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[5a,6]C[6]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[5a,6]C[6]2)(N[5a]C[5a,6a]H){4|C<3>,4|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.1220	0.000	1	109.1220	0.000	1	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.1040	0.000	1	109.1040	0.000	1	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H){1|N<3>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.8770	0.000	1	108.4255	0.109	4	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2750	0.168	3	108.4255	0.109	4	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H){1|S<4>,2|C<3>,2|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.5910	0.000	1	108.5930	0.000	2	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.5950	0.000	1	108.5930	0.000	2	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0630	0.151	2	108.5236	0.172	7	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.7078	0.323	5	108.5236	0.172	7	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	108.1550	0.465	2	108.1550	0.216	2	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0730	0.000	1	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.1270	0.000	1	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4600	0.144	2	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3730	0.000	1	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.9125	0.305	2	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0160	0.000	1	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3458	0.593	17	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4680	0.000	1	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2537	0.283	3	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0450	0.000	1	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4673	0.340	3	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2470	0.161	2	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7480	0.075	3	108.3323	0.240	38	108.3774	0.216	58	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]C)(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3580	0.000	1	108.3580	0.000	1	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.8900	0.000	1	107.8900	0.000	1	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]C)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.1960	0.448	2	109.1960	0.201	2	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.8990	0.000	1	108.2750	0.054	5	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3690	0.113	4	108.2750	0.054	5	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|S<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.8200	0.000	1	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4615	0.140	4	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3845	0.049	2	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4840	0.523	3	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|H<1>,1|S<4>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.0590	0.000	1	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.6653	0.687	3	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.6550	0.000	1	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.8860	0.000	1	108.4677	0.210	16	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.6980	0.000	1	108.6980	0.000	1	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[5,6]C[6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[5,6]C[6a]H)(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.7820	0.000	1	108.7820	0.000	1	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[6,6]C[6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[6,6]C[6a]H)(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.1510	0.275	3	108.1510	0.076	3	108.4477	0.199	30	108.3869	0.182	123	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|N<2>,2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a]){1|C<3>,2|C<4>,2|H<1>}	108.9890	0.000	1	108.9890	0.000	1	108.9890	0.000	1	108.9890	0.000	1	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6,6]N[5,5,6]C[5,6]2)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,5,6,6]N[5,5,6]C[5,6]2)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	107.9670	0.000	1	107.9670	0.000	1	108.2415	0.151	2	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6,6]N[5,5,6]N[5,6,6]C[5,6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	C[5a,6](C[5,5,6,6]N[5,5,6]N[5,6,6]C[5,6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,4|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	108.5160	0.000	1	108.5160	0.000	1	108.2415	0.151	2	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6]C[5,5]N[5,6]C[5])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5,5,6]C[5,5]N[5,6]C[5])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,4|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7830	0.000	1	107.7830	0.000	1	107.9505	0.056	2	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6]N[5,5,6,6]C[5,5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<4>,2|C<3>,3|C<4>}	C[5a,6](C[5,5,6]N[5,5,6,6]C[5,5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,2|H<1>,5|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.1180	0.000	1	108.1180	0.000	1	107.9505	0.056	2	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,4|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4680	0.000	1	107.9100	0.623	2	107.9100	0.623	2	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.3520	0.000	1	107.9100	0.623	2	107.9100	0.623	2	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[3x6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	109.1800	0.000	1	108.3064	0.258	5	108.3064	0.258	5	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[3x6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2640	0.000	1	108.3064	0.258	5	108.3064	0.258	5	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[3x6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0293	0.138	3	108.3064	0.258	5	108.3064	0.258	5	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[3x5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5,6]C[3x5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4160	0.000	1	108.4160	0.000	1	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2810	0.000	1	108.0480	0.055	3	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.9315	0.168	2	108.0480	0.055	3	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.7620	0.000	1	108.7620	0.000	1	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]C[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]C[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.0820	0.000	1	109.0820	0.000	1	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<3>,2|C<4>,2|H<1>}	108.3930	0.000	1	108.3930	0.000	1	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|F<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F){1|C<3>,2|C<4>,2|H<1>}	107.6510	0.000	1	107.6510	0.000	1	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]O)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]O)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0630	0.000	1	108.0630	0.000	1	108.2790	0.203	9	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.1940	0.000	1	108.1940	0.000	1	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[5,6]N[6,6]Cl)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6](C[6,6]C[5,6]N[6,6]Cl)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.5330	0.000	1	107.5330	0.000	1	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[5,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]C[5,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.5390	0.000	1	108.5390	0.000	1	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6]C[6a]O[6])(C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a,6](C[6,6]C[6,6]C[6a]O[6])(C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2590	0.153	2	108.2590	0.023	2	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	109.0185	0.124	2	109.0185	0.015	2	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6a]N[6,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[6,6]C[6,6a]N[6,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3810	0.000	1	108.3810	0.000	1	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){4|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.5570	0.000	1	108.5570	0.000	1	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]N[5a,6]C[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]N[5a,6]C[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.6360	0.000	1	108.6360	0.000	1	108.4395	0.191	10	108.2881	0.205	30	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:2:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]O)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	111.3905	0.668	2	111.3905	0.447	2	111.3905	0.447	2	111.3905	0.447	2	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[6,6a]-3:N[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.7047	0.780	3	108.7047	0.608	3	108.7047	0.608	3	108.4318	0.336	6	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O){1|Br<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2550	0.000	1	108.1590	0.009	3	108.1590	0.009	3	108.4318	0.336	6	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O){1|C<4>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0680	0.000	1	108.1590	0.009	3	108.1590	0.009	3	108.4318	0.336	6	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O){1|Pd<4>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1540	0.000	1	108.1590	0.009	3	108.1590	0.009	3	108.4318	0.336	6	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]CC)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]CC){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.4470	0.294	2	107.4470	0.087	2	107.5003	0.052	3	107.6658	0.144	4	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]HH){1|N<3>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.6070	0.000	1	107.6070	0.000	1	107.5003	0.052	3	107.6658	0.144	4	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]N[6a]2)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C[6a])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]N[6a]2){2|C<4>,3|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C[6a])(C[6]C[6]HH){1|C<4>,2|H<1>,2|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	108.1620	0.000	1	108.1620	0.000	1	108.1620	0.000	1	107.6658	0.144	4	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.0420	0.000	1	106.5857	1.595	3	106.5857	1.595	3	106.8020	1.251	4	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.5570	0.000	1	106.5857	1.595	3	106.5857	1.595	3	106.8020	1.251	4	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	105.1580	0.000	1	106.5857	1.595	3	106.5857	1.595	3	106.8020	1.251	4	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,2|C<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.4510	0.000	1	107.4510	0.000	1	107.4510	0.000	1	106.8020	1.251	4	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:C-4:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]N[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]N[6a])(N[5a]C[5a,6a]C){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.7540	0.000	1	107.7540	0.000	1	107.7540	0.000	1	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:S-4:	C[5a,6]-3:N[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	105.0810	0.000	1	105.0810	0.000	1	105.0810	0.000	1	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5])(N[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.4455	0.384	2	107.4455	0.147	2	107.4455	0.147	2	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(CH3){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]C){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	106.8180	0.000	1	106.8180	0.000	1	106.8180	0.000	1	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5a,6]O)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5a,6]O){1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2500	0.000	1	108.2500	0.000	1	108.1045	0.446	4	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[6]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[6]C){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	108.6160	0.000	1	108.6160	0.000	1	108.1045	0.446	4	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]N[6]){1|Ir<6>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.7760	0.916	2	107.7760	0.840	2	108.1045	0.446	4	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CH3){1|B<4>,1|H<1>,1|N<2>,1|S<4>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S){1|F<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	108.3020	0.000	1	108.3020	0.000	1	108.3020	0.000	1	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O){1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.2660	0.000	1	107.2660	0.000	1	107.2660	0.000	1	107.5027	1.003	11	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.5980	0.000	1	108.5980	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6,6]CH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6,6]CH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	107.4600	0.000	1	107.4600	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5]N[6]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5]N[6]H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.5080	0.000	1	107.5080	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(C[6]C[6,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(C[6]C[6,6]HH){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.1630	0.000	1	108.1630	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.1190	0.000	1	108.1190	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(C[6]N[5,6]CH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(C[6]N[5,6]CH){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.8040	0.132	2	107.8040	0.017	2	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]CH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]CH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.6910	0.000	1	108.6910	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.5730	0.000	1	108.5730	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7980	0.000	1	107.7980	0.000	1	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]HH){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.4380	0.554	3	107.5907	0.298	4	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.0490	0.000	1	107.5907	0.298	4	107.9201	0.258	14	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C){1|C<4>,1|H<1>,4|C<3>}	108.7450	0.000	1	108.7450	0.000	1	108.7450	0.000	1	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.9060	0.000	1	107.9060	0.000	1	107.9417	0.125	6	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6,6]HH){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.2650	0.000	1	108.2650	0.000	1	107.9417	0.125	6	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.4740	0.000	1	107.8697	0.166	4	107.9417	0.125	6	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.5790	0.000	1	107.8697	0.166	4	107.9417	0.125	6	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7130	0.000	2	107.8697	0.166	4	107.9417	0.125	6	107.9655	0.231	21	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CCHH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CCHH){1|H<1>,1|N<3>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]C){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.1970	0.000	1	108.1970	0.000	1	108.0936	0.103	9	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]C){1|S<4>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.8630	0.000	1	107.8630	0.000	1	108.0936	0.103	9	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]C){1|S<4>,2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.9640	0.107	2	107.9640	0.012	2	108.0936	0.103	9	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3){1|C<4>,1|H<1>,2|S<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.3120	0.000	1	108.3120	0.000	1	108.0936	0.103	9	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CHHO)	C[5a,6](C[5a,6]C[5a,6a]C[3,6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CHHO){1|H<1>,2|C<3>,2|C<4>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6a]C[3,6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C){1|C<5>,1|H<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.6630	0.000	1	107.6630	0.000	1	108.0936	0.103	9	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CHHO)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CHHO){1|H<1>,2|C<3>,2|C<4>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]C){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.3830	0.559	2	108.3830	0.312	2	108.0936	0.103	9	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CHHO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CHHO){1|C<4>,1|H<1>,2|S<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[6]S[5]2)(N[5a]C[5a,6a]C){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.1130	0.000	1	108.1130	0.000	1	108.0936	0.103	9	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CCHH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CCHH){2|C<3>,2|H<1>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(N[5a]C[5a,6a]C){1|C<4>,3|C<3>,6|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|N<3>,1|O<1>,3|C<4>}	108.4710	0.498	4	108.4710	0.248	4	108.0796	0.481	14	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]C){2|C<3>,3|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.7890	0.000	1	108.7890	0.000	1	108.0796	0.481	14	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3){1|H<1>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]C){2|C<4>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	108.4380	0.000	1	108.1010	0.227	2	108.0796	0.481	14	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]C){1|O<1>,2|C<3>,2|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7640	0.000	1	108.1010	0.227	2	108.0796	0.481	14	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7830	0.818	6	107.7830	0.670	6	108.0796	0.481	14	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3){1|C<4>,2|C<3>,2|H<1>,2|N<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6]H)(N[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.5420	0.000	1	107.5420	0.000	1	108.0796	0.481	14	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]O)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]O)(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7010	0.000	1	107.7010	0.000	1	107.7078	0.001	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,1|S<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7170	0.000	1	107.6900	0.001	2	107.7078	0.001	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.6630	0.000	1	107.6900	0.001	2	107.7078	0.001	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7500	0.000	1	107.7500	0.000	1	107.7078	0.001	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S){1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.9940	0.000	1	106.9940	0.000	1	106.9940	0.000	1	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(N[5a]C[5a,6a]S){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.4740	0.000	1	107.4740	0.000	1	106.9265	1.185	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]S){1|O<1>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	108.1940	0.000	1	108.1940	0.000	1	106.9265	1.185	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.0380	0.000	1	106.0190	0.001	2	106.9265	1.185	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.0000	0.000	1	106.0190	0.001	2	106.9265	1.185	4	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]S){2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.9340	0.000	1	106.9340	0.000	1	106.9340	0.000	1	107.8310	0.530	33	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[3x6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(CH3)	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C){2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.7107	0.447	3	107.7107	0.200	3	107.7107	0.200	3	107.6784	0.186	8	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C){1|N<3>,1|O<1>,2|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.1750	0.000	1	107.1750	0.000	1	107.6590	0.225	5	107.6784	0.186	8	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C){1|C<4>,1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.8153	0.543	3	107.7800	0.202	4	107.6590	0.225	5	107.6784	0.186	8	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C){1|N<3>,1|O<1>,2|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	107.6740	0.000	1	107.7800	0.202	4	107.6590	0.225	5	107.6784	0.186	8	108.2195	0.457	318	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	105.3050	0.000	1	105.3050	0.000	1	106.5353	0.261	35	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|H<1>,3|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	106.4815	0.223	2	106.5715	0.222	34	106.5353	0.261	35	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<1>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	108.3660	0.000	1	106.5715	0.222	34	106.5353	0.261	35	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	107.0180	0.000	1	106.5715	0.222	34	106.5353	0.261	35	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<3>,1|S<1>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	106.6825	0.054	2	106.5715	0.222	34	106.5353	0.261	35	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	106.4899	0.366	28	106.5715	0.222	34	106.5353	0.261	35	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H)	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6])	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H){2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	115.8175	0.791	2	115.4707	0.674	3	115.4707	0.674	3	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H)	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6])	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H){2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6]){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	114.7770	0.000	1	115.4707	0.674	3	115.4707	0.674	3	107.2407	6.239	38	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:2:4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6])	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,1|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]){1|C<2>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH){2|C<2>}	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<3>,1|S<1>,3|H<1>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	108.0830	0.000	1	108.4158	0.427	13	108.4158	0.427	13	108.4158	0.427	13	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){2|N<3>,3|H<1>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	108.4436	0.674	12	108.4158	0.427	13	108.4158	0.427	13	108.4158	0.427	13	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	105.8220	0.000	1	105.8220	0.000	1	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N){1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	106.3520	0.000	1	106.1220	0.106	2	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	105.8920	0.000	1	106.1220	0.106	2	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|H<1>,1|O<2>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	107.6000	0.000	1	106.3690	0.223	21	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	106.3341	0.410	17	106.3690	0.223	21	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<3>,2|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	106.0900	0.000	1	106.3690	0.223	21	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){3|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	106.1900	0.324	2	106.3690	0.223	21	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	105.0495	1.175	2	105.0495	1.379	2	106.2275	0.373	26	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|Ru<6>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	107.2130	0.000	1	107.2130	0.000	1	107.2130	0.000	1	106.2640	0.395	27	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6,6]C[6,6]C[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6,6]C[6,6]C[6])(N[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|C<4>,3|C<3>}	108.9330	0.000	1	108.9330	0.000	1	108.9330	0.000	1	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]O)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	108.9915	0.395	2	108.9915	0.156	2	108.9915	0.156	2	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<2>,1|C<3>}	109.2010	0.000	1	109.2010	0.000	1	108.9117	0.082	4	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	108.6380	0.000	1	108.6380	0.000	1	108.9117	0.082	4	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	108.6950	0.000	1	108.6950	0.000	1	108.9117	0.082	4	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]N[6]C)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]N[6]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	109.1130	0.000	1	109.1130	0.000	1	108.9117	0.082	4	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<2>}	108.1030	0.000	1	108.1030	0.000	1	107.8439	0.326	15	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	107.7385	0.592	12	107.7385	0.351	12	107.8439	0.326	15	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]O)	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]O){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<3>}	108.3290	0.000	1	108.3290	0.000	1	107.8439	0.326	15	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S)	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	108.3650	0.000	1	108.3650	0.000	1	107.8439	0.326	15	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	107.5860	0.000	1	107.9765	0.305	2	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu){1|N<2>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	108.3670	0.000	1	107.9765	0.305	2	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	107.5375	0.523	2	107.5375	0.273	2	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pd)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	107.9540	0.000	1	107.9540	0.000	1	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pt)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pt){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	108.0510	0.000	1	108.0510	0.000	1	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Rh<5>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Rh){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	109.4620	0.000	1	109.4620	0.000	1	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Rh<5>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Rh){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	108.7565	0.105	2	108.7565	0.011	2	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Ru<7>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	108.5390	0.000	1	108.5390	0.000	1	108.2547	0.439	10	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H){1|O<1>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<3>}	107.2000	0.000	1	107.2000	0.000	1	107.2000	0.000	1	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	109.6390	0.539	2	109.6390	0.290	2	109.5870	0.153	3	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H){2|C<3>}	109.4830	0.000	1	109.4830	0.000	1	109.5870	0.153	3	108.2981	0.611	36	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN){1|C<4>,3|C<3>}	108.3265	0.097	2	108.3265	0.009	2	108.3265	0.009	2	108.3265	0.009	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO){2|C<3>}	109.0180	0.000	1	109.0180	0.000	1	109.7610	1.104	2	109.3818	0.910	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6])(N[5a]C[5a]H){6|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC){2|C<3>}	110.5040	0.000	1	110.5040	0.000	1	109.7610	1.104	2	109.3818	0.910	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|O<1>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.2135	0.015	2	109.2135	0.000	2	109.2135	0.000	2	109.3818	0.910	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	107.9440	0.000	1	107.9440	0.000	1	107.9440	0.000	1	109.3818	0.910	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	109.3818	0.910	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]N[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]N[6])(N[5a]C[5a]H){1|O<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH){4|C<3>}	109.7830	0.000	1	109.7830	0.000	1	109.7830	0.000	1	109.5812	0.367	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H){1|O<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]H){1|O<1>,1|S<2>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO){2|C<3>}	108.6810	0.000	1	108.6810	0.000	1	108.6810	0.000	1	109.5812	0.367	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]C[6]O)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]C[6]O){1|C<4>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3){2|C<3>}	109.9820	0.000	1	109.9820	0.000	1	109.9820	0.000	1	109.5812	0.367	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH){2|C<3>}	109.8790	0.000	1	109.8790	0.000	1	109.8790	0.000	1	109.5812	0.367	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|N<4>,4|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	106.6030	0.000	1	106.6030	0.000	1	106.6030	0.000	1	106.6030	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:4:	3:3:2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<2>,1|C<4>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC){2|C<4>}	109.0770	0.000	1	109.0770	0.000	1	109.0770	0.000	1	109.0770	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HN)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HN){1|C<4>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO){2|C<4>}	108.8070	0.000	1	108.8070	0.000	1	108.8070	0.000	1	108.8070	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3){1|C<3>,1|C<4>}	109.9030	0.000	1	109.9030	0.000	1	109.8155	0.015	2	109.8155	0.015	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH){2|C<4>}	109.7280	0.000	1	109.7280	0.000	1	109.8155	0.015	2	109.8155	0.015	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:4:3:	3:3:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]PdH)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|Pd<5>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]PdH)(N[5a]C[5a]H){1|Pd<5>,1|C<4>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<4>}	109.0090	0.000	1	109.0090	0.000	1	109.0090	0.000	1	109.0090	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H){1|C<2>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:2:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH){1|O<1>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH){1|C<3>,1|C<4>}	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6])	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,3|C<3>}	106.0490	0.000	1	106.0490	0.000	1	106.0490	0.000	1	106.0490	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<3>,3|C<3>}	106.7530	0.000	1	106.7530	0.000	1	106.7530	0.000	1	106.7530	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pd)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	107.2945	0.354	2	107.2945	0.126	2	107.2945	0.126	2	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6]C[6]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6])(N[6]C[6]Cu)	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6]C[6]2){1|Cu<4>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6])(N[6]C[6]Cu){1|C<4>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H){1|C<4>,1|N<3>,2|C<3>}	107.2755	0.052	2	107.2755	0.003	2	107.2755	0.003	2	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6,6a]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(N[5a]C[5a]C[6a])(C[6]C[6]H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(N[5a]C[5a,6]C[6a])(O)	N[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(N[5a]C[5a]C[6a])(C[6]C[6]H){1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(N[5a]C[5a,6]C[6a])(O){6|C<3>}	109.9420	0.000	1	109.9420	0.000	1	109.9420	0.000	1	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Pt)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Pt<4>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Pt){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	107.6962	0.442	4	107.7039	0.106	8	107.6873	0.086	10	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Pt)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Pt<4>,3|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Pt){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	107.5175	0.059	2	107.7039	0.106	8	107.6873	0.086	10	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Pt)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Pt<5>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Pt){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	107.9055	0.028	2	107.7039	0.106	8	107.6873	0.086	10	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Rh)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Rh<5>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]Rh){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	107.6210	0.130	2	107.6210	0.017	2	107.6873	0.086	10	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[6]C[6]N[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6])(N[6]C[6]Pt)	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6]C[6]N[6])(C[5a]C[5a]H){1|Pt<4>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6])(N[6]C[6]Pt){1|N<3>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H){2|C<3>,2|N<3>}	107.1460	0.000	1	107.1460	0.000	1	107.1460	0.000	1	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[6a]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|C<2>,1|C<3>,1|N<2>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<2>,1|N<3>,2|C<3>}	107.0000	0.000	1	106.8012	0.063	5	106.8012	0.063	5	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[6a]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|N<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<2>,1|N<3>,2|C<3>}	106.7515	0.261	4	106.8012	0.063	5	106.8012	0.063	5	107.4813	0.511	21	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6,6a]O)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6,6a]O){1|O<1>,6|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.9965	0.069	2	108.9965	0.005	2	108.9387	0.414	4	108.9387	0.414	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,3|H<1>,6|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]H){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	109.6630	0.000	1	109.6630	0.000	1	108.9387	0.414	4	108.9387	0.414	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]O[6]N)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|N<2>,1|O<2>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]O[6]N){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.0990	0.000	1	108.0990	0.000	1	108.9387	0.414	4	108.9387	0.414	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6,6a]O)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(CH3)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|O<1>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6,6a]O){1|C<4>,1|O<1>,5|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(CH3){4|C<3>}	109.2770	0.000	1	109.2770	0.000	1	109.2770	0.000	1	109.2770	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(H){1|C<4>,5|C<3>}	108.8710	0.000	1	108.8710	0.000	1	108.8710	0.000	1	108.5735	0.177	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){2|C<3>,2|C<4>,5|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|N<3>,2|C<3>,6|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){2|C<3>,2|C<4>}	108.2760	0.000	1	108.2760	0.000	1	108.2760	0.000	1	108.5735	0.177	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]N[6a]2){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|C<2>,1|C<4>,1|O<1>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN){1|C<3>,1|C<4>,2|N<2>}	107.9400	0.000	1	107.9400	0.000	1	107.9400	0.000	1	107.9400	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,5|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	108.9070	0.082	7	108.8631	0.013	10	108.8286	0.041	13	108.9622	0.288	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){2|C<4>,4|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|C<4>,3|C<3>,5|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	108.8570	0.000	1	108.8631	0.013	10	108.8286	0.041	13	108.9622	0.288	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){2|C<4>,4|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|N<3>,3|C<3>,5|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	108.6190	0.000	1	108.8631	0.013	10	108.8286	0.041	13	108.9622	0.288	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){2|C<4>,4|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){3|C<3>,3|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	108.8060	0.000	1	108.8631	0.013	10	108.8286	0.041	13	108.9622	0.288	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HN)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HN){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	109.1680	0.000	1	109.1680	0.000	1	108.8286	0.041	13	108.9622	0.288	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HO)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HO){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	108.4865	0.114	2	108.4865	0.013	2	108.8286	0.041	13	108.9622	0.288	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]N)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]C[5])(N[5a]C[5a,6]N)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]N)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C[5])(N[5a]C[5a,6]N)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	110.6990	0.000	1	110.6990	0.000	1	110.6990	0.000	1	108.9622	0.288	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CH3)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|H<1>,1|O<1>,2|C<3>,4|C<4>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CH3){1|C<4>,3|C<3>}	109.4660	0.000	1	109.4660	0.000	1	109.4660	0.000	1	109.4660	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[3,6]-4:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO)	C[5a,6](C[5a,6]C[3,6]C[5a])(C[3,6]C[3,6]C[3]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO){1|H<1>,4|C<4>}	C[5a,6](C[5a,6]C[3,6]C[5a])(C[3,6]C[3,6]C[3]H)(N[5a]C[5a]C){2|C<3>,3|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H){2|C<4>}	108.0610	0.000	1	108.0610	0.000	1	108.0610	0.000	1	108.0610	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	105.3240	0.000	1	105.8787	0.252	3	105.9220	0.149	17	105.9220	0.149	17	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|O<2>,2|N<3>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	106.1560	0.205	2	105.8787	0.252	3	105.9220	0.149	17	105.9220	0.149	17	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	105.9839	0.356	12	105.9839	0.127	12	105.9220	0.149	17	105.9220	0.149	17	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6]HH){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	105.9680	0.000	1	105.9680	0.000	1	105.9220	0.149	17	105.9220	0.149	17	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	105.2630	0.000	1	105.2630	0.000	1	105.9220	0.149	17	105.9220	0.149	17	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a](N[5a]C[5a,6]C)2(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)2(H){1|C<3>,1|N<2>}	108.3950	0.000	1	108.3950	0.000	1	108.2220	0.060	2	108.2220	0.060	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,3|N<3>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<2>}	108.0490	0.000	1	108.0490	0.000	1	108.2220	0.060	2	108.2220	0.060	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:2:	3:3:4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:O[6]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(O[6]C[6])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3)	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]C)(CC[6a]HH){1|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(O[6]C[6]){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3){1|C<4>,1|O<2>}	108.0930	0.000	1	108.0930	0.000	1	108.0930	0.000	1	108.0930	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3){1|N<3>,2|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	106.2960	0.000	1	106.2960	0.000	1	105.7433	0.234	3	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3){1|O<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	105.3950	0.000	1	105.4670	0.010	2	105.7433	0.234	3	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3){1|O<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O){1|Pt<4>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	105.5390	0.000	1	105.4670	0.010	2	105.7433	0.234	3	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Cd)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Cd<6>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Cd){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	104.5080	0.133	2	104.5080	0.018	2	105.2963	0.362	9	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Co)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Co<5>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Co){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	105.5180	0.000	1	105.5180	0.000	1	105.2963	0.362	9	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pd)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Pd<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pd){1|H<1>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	105.5967	0.237	3	105.5967	0.056	3	105.2963	0.362	9	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Pt<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	105.4180	0.000	1	105.4180	0.000	1	105.2963	0.362	9	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Rh)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Rh<6>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Rh){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	106.2140	0.000	1	106.2140	0.000	1	105.2963	0.362	9	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]O)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]O){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	104.7110	0.000	1	104.7110	0.000	1	105.2963	0.362	9	105.4081	0.346	12	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N)(CHHO)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(NP)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N)(CHHO){1|O<1>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(NP){1|C<3>,1|C<4>}	106.2760	0.000	1	106.2760	0.000	1	106.2760	0.000	1	106.2760	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CH3)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CH3){2|C<3>}	106.2840	0.241	3	106.2840	0.058	3	106.2840	0.058	3	106.1230	0.163	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CClHH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CH3){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CClHH){2|C<3>}	105.3660	0.000	1	105.3660	0.000	1	105.9620	0.272	3	106.1230	0.163	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CHHO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CH3){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CHHO){2|C<3>}	106.2600	0.105	2	106.2600	0.011	2	105.9620	0.272	3	106.1230	0.163	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ir)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2H){1|Ir<7>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ir){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.9080	0.058	2	105.9080	0.003	2	106.0292	0.176	16	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2H){1|Rh<7>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.9045	0.330	2	105.9045	0.109	2	106.0292	0.176	16	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2Ir)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ir)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2Ir){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ir){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.8600	1.254	2	105.8600	1.574	2	106.0292	0.176	16	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2Ru)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ru)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2Ru){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ru){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	106.5810	0.126	2	106.5810	0.016	2	106.0292	0.176	16	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]CH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Li)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]CH){1|Li<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Li){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.9915	0.170	2	105.9915	0.029	2	106.0292	0.176	16	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]CH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]CH){1|Rh<7>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.9962	0.186	6	105.9962	0.034	6	106.0292	0.176	16	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6](C[5a,6]N[6,6a]C[5a])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(CH3){1|N<3>,3|C<3>}	C[5a,6](C[5a,6]N[6,6a]C[5a])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(H){1|N<3>,3|C<3>}	108.4640	0.000	1	108.4640	0.000	1	108.4640	0.000	1	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]C)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]C){1|N<3>,1|O<1>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	108.2730	0.000	1	108.2730	0.000	1	107.8545	0.350	2	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]N[6]O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]N[6]O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	107.4360	0.000	1	107.4360	0.000	1	107.8545	0.350	2	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N)	C[5a](N[5a]C[5a,6]C)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,1|N<3>,2|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6]C)2(H){1|C<3>,1|N<2>}	108.5710	0.000	1	108.5710	0.000	1	108.5710	0.000	1	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3){1|C<2>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H){1|C<2>,1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H){1|C<4>,1|N<3>}	107.4360	0.014	2	107.4360	0.000	2	107.5205	0.434	22	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCHH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCHH){1|Pt<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	107.6090	0.430	8	107.6090	0.185	8	107.5205	0.434	22	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Cu)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]HH){1|Cu<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Cu){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	108.1110	0.066	2	108.1110	0.004	2	107.5205	0.434	22	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]HH){1|Pt<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	108.0465	0.006	2	108.2275	0.087	4	107.5205	0.434	22	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]HH){1|Pt<6>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	108.4085	0.359	2	108.2275	0.087	4	107.5205	0.434	22	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]SiH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CN[5a]SiH){1|Pt<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	106.7627	0.516	6	106.7627	0.267	6	107.5205	0.434	22	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,6]C[5a])(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|C<4>}	108.2730	0.000	1	108.2730	0.000	1	108.2730	0.000	1	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6]Ru)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]HH){1|Ru<8>,3|C<3>}	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|Ru<8>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6]Ru)(N[5a]C[5a,6]C)(H){2|C<3>}	108.5610	0.000	1	108.5610	0.000	1	108.6576	0.012	5	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6]Rh)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|Rh<6>,3|C<3>}	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|Rh<6>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6]Rh)(N[5a]C[5a,6]C)(H){2|C<3>}	108.8110	0.000	1	108.8110	0.000	1	108.6576	0.012	5	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	108.6650	0.000	1	108.6040	0.007	2	108.6576	0.012	5	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	108.5430	0.000	1	108.6040	0.007	2	108.6576	0.012	5	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6]I)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|I<1>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|I<1>,1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6]I)(N[5a]C[5a,6]C)(H){2|C<3>}	108.7080	0.000	1	108.7080	0.000	1	108.6576	0.012	5	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]C[5a]C)(C[6]C[6]C)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<2>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]C[5a]C)(C[6]C[6]C){2|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	108.3560	0.000	1	108.3560	0.000	1	108.3560	0.000	1	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:P-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PC[6a]2Pd)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Pd)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PC[6a]2Pd){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H){1|C<3>,1|N<3>}	106.4073	0.627	3	106.4073	0.393	3	106.6235	0.273	8	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:P-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PC[6a]2Rh)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PC[6a]2Rh){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Rh){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H){1|C<3>,1|N<3>}	107.1010	0.253	2	107.1010	0.064	2	106.6235	0.273	8	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:P-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PN[5a]2Pd)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Pd)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PN[5a]2Pd){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H){1|C<3>,1|N<3>}	106.4320	0.621	2	106.4320	0.385	2	106.6235	0.273	8	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:P-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PN[5a]2Rh)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(PN[5a]2Rh){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]P)(N[6]C[6]Rh){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H){1|C<3>,1|N<3>}	106.7000	0.000	1	106.7000	0.000	1	106.6235	0.273	8	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]S)(C[6]C[6]O)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]S)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]S)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]S)(H){2|C<3>}	108.2850	0.000	1	108.2850	0.000	1	107.9405	0.237	2	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]S)(C[6]N[6]H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]S)(C[6]N[6]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<3>}	107.5960	0.000	1	107.5960	0.000	1	107.9405	0.237	2	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]2C){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	105.3980	0.286	2	105.3980	0.082	2	105.4096	0.240	11	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]3){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	104.6890	0.000	1	104.6890	0.000	1	105.4096	0.240	11	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]CC)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]CC){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	104.9160	0.262	2	104.9160	0.068	2	105.4096	0.240	11	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiRuCC)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Ru)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiRuCC){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Ru){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	105.7922	0.344	5	105.6982	0.148	6	105.4096	0.240	11	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiRuCC)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Ru)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiRuCC){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Ru){1|Cl<1>,1|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	105.2280	0.000	1	105.6982	0.148	6	105.4096	0.240	11	106.8994	1.319	70	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C-4:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(CH3)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]C){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	108.3818	0.163	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]C)	C[5a](C[5a]N[5a,6]Pd)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|Pd<4>,1|C<4>,4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]C){1|Pd<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6]Pd)(N[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.9320	0.000	1	108.9320	0.000	1	108.4593	0.208	3	108.3818	0.163	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H)	C[5a](C[5a]N[5a,6]Pd)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|Pd<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H){1|Pd<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6]Pd)(N[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.2230	0.284	2	108.2230	0.081	2	108.4593	0.208	3	108.3818	0.163	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]3)	C[5a,6](C[5a,6]C[5,6]N[5a])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]3){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]N[5a])(N[5a]C[5a]C)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	105.5860	0.000	1	105.7715	0.069	2	105.9630	0.144	3	105.9630	0.144	3	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]3)	C[5a,6](C[5a,6]C[5,6]N[5a])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]3){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]N[5a])(N[5a]C[5a]C)(C[6]C[6]HH){1|C<3>,2|H<1>,3|C<4>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	105.9570	0.000	1	105.7715	0.069	2	105.9630	0.144	3	105.9630	0.144	3	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]CH)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]CH){1|C<4>,5|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	106.3460	0.000	1	106.3460	0.000	1	105.9630	0.144	3	105.9630	0.144	3	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CCHH)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]C)(C[6]C[6]CH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CCHH){2|H<1>,3|C<4>}	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]C)(C[6]C[6]CH){2|C<4>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<4>}	108.8110	0.000	1	108.8110	0.000	1	108.3933	0.172	3	108.3035	0.147	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]N[6]HH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]N[6]HH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<4>}	108.1845	0.286	2	108.1845	0.082	2	108.3933	0.172	3	108.3035	0.147	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]S)(C[6]C[6]HO)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]S)(C[6]C[6]HO){1|C<3>,1|C<4>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<4>}	108.0340	0.000	1	108.0340	0.000	1	108.0340	0.000	1	108.3035	0.147	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC[6a]HH){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH){1|C<2>,1|C<4>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC){2|C<4>}	108.1570	0.000	1	108.1570	0.000	1	108.3200	0.053	2	108.3200	0.053	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH){1|C<2>,1|C<4>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC){2|C<4>}	108.4830	0.000	1	108.4830	0.000	1	108.3200	0.053	2	108.3200	0.053	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]CH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]CH){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO){1|C<3>,1|C<4>}	108.2330	0.000	1	108.2330	0.000	1	108.2330	0.000	1	108.8100	0.666	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]HH){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	109.3870	0.000	1	109.3870	0.000	1	109.3870	0.000	1	108.8100	0.666	2	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH){1|O<1>,5|C<4>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3){1|C<3>,1|C<4>}	109.4130	0.000	1	109.4130	0.000	1	109.4130	0.000	1	109.4130	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]HO)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]HO)(N[5a]C[5a]S){1|C<3>,3|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	107.7330	0.000	1	107.7330	0.000	1	107.7330	0.000	1	107.7330	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(CC[6a]3)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(CC[6a]3){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	105.2710	0.000	1	105.2710	0.000	1	105.7885	0.303	4	105.8817	0.188	7	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	105.6890	0.000	1	105.9610	0.275	3	105.7885	0.303	4	105.8817	0.188	7	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]C){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	106.0970	0.663	2	105.9610	0.275	3	105.7885	0.303	4	105.8817	0.188	7	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:S-4:	C[6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	C[5a,6](C[6]C[5,6]C[5a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[6]C[5,6]C[5a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H){2|C<4>}	106.1800	0.000	1	106.1800	0.000	1	106.0060	0.069	3	105.8817	0.188	7	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:4:	4:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:S-4:	C[6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	C[5a,6](C[6]C[5,6]C[6a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[6]C[5,6]C[6a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S){1|C<4>,3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H){2|C<4>}	105.9190	0.303	2	105.9190	0.092	2	106.0060	0.069	3	105.8817	0.188	7	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:5:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-5:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2RuH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ru)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]2RuH){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ru){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.9405	0.570	10	105.9405	0.324	10	105.7665	0.370	14	105.7665	0.370	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:5:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:B-5:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]RhCH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(BN[5a]RhCH){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.3315	0.525	4	105.3315	0.275	4	105.7665	0.370	14	105.7665	0.370	14	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5,5]O[5]H)(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5,5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.2600	0.000	1	106.2600	0.000	1	106.3200	0.130	9	106.3200	0.130	9	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|O<2>,2|N<3>,3|H<1>}	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.1958	0.346	6	106.3275	0.148	8	106.3200	0.130	9	106.3200	0.130	9	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.7225	0.155	2	106.3275	0.148	8	106.3200	0.130	9	106.3200	0.130	9	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[5a,6]C)	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[5a,6]C){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	105.7850	0.000	1	105.7850	0.000	1	105.7850	0.000	1	105.7850	0.000	1	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B-4:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(BC[6a]N[5a]H)(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Li)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(BC[6a]N[5a]H)(C[5a]C[5a]H){1|Li<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Li){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	106.1730	0.204	4	106.1730	0.042	4	106.0650	0.057	6	106.0650	0.057	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6]-3:B-4:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(BC[6a]N[5a]H)(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(BC[6a]N[5a]H)(C[5a]C[5a]H){1|Rh<7>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Rh){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.8490	0.143	2	105.8490	0.020	2	106.0650	0.057	6	106.0650	0.057	6	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:5:3:	3:3:3:	3:3:1:	C[5a,6]-3:B-5:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(BC[6a]N[5a]RuH)(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ru)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	N[5a](C[5a,6]C[5a,6]N[6])(BC[6a]N[5a]RuH)(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]B)(N[6]C[6]Ru){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	105.8478	0.185	4	105.8478	0.034	4	105.8478	0.034	4	105.8478	0.034	4	107.2324	2.361	349	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a,6a]-3:C[5a]-3:C-4:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3)	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H)	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|N<3>,2|H<1>,6|C<3>}	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H){2|B<4>}	109.0690	0.000	1	109.0690	0.000	1	108.7535	0.199	2	108.7535	0.199	2	108.7535	0.199	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a,6a]-3:C[5a]-3:C-4:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3)	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H)	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|C<2>,1|N<3>,2|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H){2|B<4>}	108.4380	0.000	1	108.4380	0.000	1	108.7535	0.199	2	108.7535	0.199	2	108.7535	0.199	2	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:S[5]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	107.5910	0.000	1	107.5910	0.000	1	107.5910	0.000	1	107.5910	0.000	1	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]H)	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]H)(C[5]C[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(H){1|Se<2>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]H){1|Se<2>,1|H<1>,1|N<2>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]H)(C[5]C[5]H){1|H<1>,2|C<3>}	108.1980	0.044	2	108.1980	0.002	2	108.1980	0.002	2	108.3907	0.112	3	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]C){2|C<3>,2|O<1>}	108.7760	0.000	1	108.7760	0.000	1	108.7760	0.000	1	108.3907	0.112	3	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC){2|C<3>,2|O<1>}	108.1065	0.052	2	108.0309	0.142	8	107.9609	0.168	9	107.9609	0.168	9	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC){2|C<3>,2|O<1>}	108.5355	0.317	2	108.0309	0.142	8	107.9609	0.168	9	107.9609	0.168	9	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC){1|O<1>,2|C<3>,2|H<1>}	107.7408	0.101	4	108.0309	0.142	8	107.9609	0.168	9	107.9609	0.168	9	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CH){1|N<3>,2|H<1>,3|C<3>}	107.4010	0.000	1	107.4010	0.000	1	107.9609	0.168	9	107.9609	0.168	9	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H){2|H<1>,6|C<3>}	107.6770	0.000	1	107.6770	0.000	1	107.0422	0.333	5	107.0422	0.333	5	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H){2|H<1>,8|C<3>}	106.9795	0.658	2	106.9795	0.433	2	107.0422	0.333	5	107.0422	0.333	5	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H){3|H<1>,5|C<3>}	107.2110	0.000	1	106.7875	0.359	2	107.0422	0.333	5	107.0422	0.333	5	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H){4|C<3>,4|H<1>}	106.3640	0.000	1	106.7875	0.359	2	107.0422	0.333	5	107.0422	0.333	5	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:S[5]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5]){1|N<3>,2|H<1>,3|C<3>}	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1	107.4525	2.124	2	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CC[6a]HH){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5]){1|N<2>,2|C<3>}	108.4830	0.000	1	108.4830	0.000	1	108.4830	0.000	1	107.4525	2.124	2	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]C)	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CH3){1|Se<2>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]C){1|Se<2>,1|C<4>,1|N<2>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H){1|H<1>,2|C<3>}	108.1480	0.396	2	108.1480	0.157	2	108.1480	0.157	2	107.2032	0.644	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C)(C[5]N[5,5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C)(C[5]N[5,5a]O){4|C<3>}	106.8330	0.000	1	106.8330	0.000	1	107.1836	0.130	7	107.2032	0.644	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O){1|O<1>,2|C<3>,2|H<1>}	107.0820	0.000	1	107.0820	0.000	1	107.1836	0.130	7	107.2032	0.644	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(C[5]C[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(C[5]C[5]H){1|I<1>,4|C<3>}	107.1455	0.008	2	107.1455	0.000	2	107.1836	0.130	7	107.2032	0.644	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[5]C[5,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[5]C[5,6a]H){4|C<3>}	107.9150	0.000	1	107.9150	0.000	1	107.1836	0.130	7	107.2032	0.644	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O){1|C<4>,2|C<3>,3|H<1>}	107.0820	0.293	2	107.0820	0.086	2	107.1836	0.130	7	107.2032	0.644	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:N[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]C[5]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5])(CH3){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]C[5]S){3|C<3>,3|H<1>}	105.4510	0.000	1	105.4510	0.000	1	105.4510	0.000	1	107.2032	0.644	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]CH){1|H<1>,5|C<3>}	106.5680	0.000	1	106.5680	0.000	1	107.4145	0.339	4	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]HH){1|N<2>,1|O<2>,3|C<3>}	107.5740	0.000	1	107.5960	0.001	2	107.4145	0.339	4	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]HH){6|C<3>}	107.6180	0.000	1	107.5960	0.001	2	107.4145	0.339	4	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(N[5a]C[5a,6a]C)(C[5]C[5]SiH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(N[5a]C[5a,6a]C)(C[5]C[5]SiH){1|H<1>,2|C<4>,3|C<3>}	107.8980	0.000	1	107.8980	0.000	1	107.4145	0.339	4	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[5]C[5,6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[5]C[5,6]HH){1|C<4>,3|C<3>}	105.8930	0.000	1	105.8930	0.000	1	106.7280	0.264	6	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CC){1|H<1>,3|C<3>}	106.5620	0.000	1	106.5620	0.000	1	106.7280	0.264	6	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH){1|O<1>,2|C<3>,2|H<1>}	107.2040	0.259	2	106.9897	0.171	3	106.7280	0.264	6	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH){3|C<3>,3|H<1>}	106.5610	0.000	1	106.9897	0.171	3	106.7280	0.264	6	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]N[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]N[5]HH){1|C<4>,2|C<3>,2|H<1>}	106.9440	0.000	1	106.9440	0.000	1	106.7280	0.264	6	107.0026	0.385	10	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]C)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]O[5]C)(N[5a]C[5a,6a]C){3|H<1>,4|C<3>}	106.9670	0.000	1	106.9670	0.000	1	106.7885	0.064	2	106.6735	0.057	6	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,6a]2C[5])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(CH3){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5,6a]2C[5])(N[5a]C[5a,6a]C){1|H<1>,7|C<3>}	106.6100	0.000	1	106.6100	0.000	1	106.7885	0.064	2	106.6735	0.057	6	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]C){1|H<1>,7|C<3>}	106.8910	0.000	1	106.8910	0.000	1	106.8910	0.000	1	106.6735	0.057	6	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5,5]C[5,6a]3)(N[5a]C[5a,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5,5]C[5,6a]3)(N[5a]C[5a,6a]S){8|C<3>}	106.5020	0.000	1	106.5020	0.000	1	106.5020	0.000	1	106.6735	0.057	6	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S){3|H<1>,5|C<3>}	106.7350	0.000	1	106.5355	0.080	2	106.5355	0.080	2	106.6735	0.057	6	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S){1|C<4>,5|C<3>}	106.3360	0.000	1	106.5355	0.080	2	106.5355	0.080	2	106.6735	0.057	6	107.3180	0.574	46	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:1:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(N[6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	107.2120	0.000	1	107.2120	0.000	1	107.2120	0.000	1	107.2120	0.000	1	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a]){4|C<3>}	107.5917	0.192	3	107.5917	0.037	3	107.5917	0.037	3	107.1896	0.350	5	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]){3|C<3>}	106.3470	0.000	1	106.5865	0.115	2	106.5865	0.115	2	107.1896	0.350	5	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]){3|C<3>}	106.8260	0.000	1	106.5865	0.115	2	106.5865	0.115	2	107.1896	0.350	5	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H){1|H<1>,2|C<3>}	107.7375	0.327	4	107.7375	0.107	4	107.7375	0.107	4	106.9426	1.225	7	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	106.7040	0.000	1	106.7040	0.000	1	105.8827	0.567	3	106.9426	1.225	7	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]H){5|C<3>}	105.4720	0.349	2	105.4720	0.122	2	105.8827	0.567	3	106.9426	1.225	7	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:2:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:O-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]O)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]O)(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a]){1|H<1>,2|C<3>}	108.8790	0.000	1	108.8790	0.000	1	108.8790	0.000	1	108.8790	0.000	1	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	107.1330	0.000	1	107.1330	0.000	1	107.1330	0.000	1	107.0930	0.003	2	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a]){2|H<1>,4|C<3>}	107.0530	0.000	1	107.0530	0.000	1	107.0530	0.000	1	107.0930	0.003	2	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|C<4>,2|C<3>}	105.3080	0.000	1	105.3080	0.000	1	105.3080	0.000	1	106.6948	0.818	6	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){4|C<3>}	107.2720	0.000	1	107.2720	0.000	1	107.2720	0.000	1	106.6948	0.818	6	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,5a]C[6a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2){1|N<3>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,5a]C[6a]){1|H<1>,1|N<3>,7|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6a]){8|C<3>}	107.0750	0.000	1	107.0750	0.000	1	107.0750	0.000	1	106.6948	0.818	6	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](N[5a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|C<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	C[5a,5a](N[5a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C){6|C<3>}	105.7980	0.000	1	105.7980	0.000	1	105.7980	0.000	1	106.6948	0.818	6	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(C[6a]C[6a]2){1|N<3>,1|S<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C[6a]){7|C<3>}	107.3580	0.066	2	107.3580	0.004	2	107.3580	0.004	2	106.6948	0.818	6	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|N<3>,3|C<3>}	106.5730	0.000	1	106.5730	0.000	1	106.8250	0.024	6	106.9487	0.127	7	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|C<4>,3|C<3>}	106.6960	0.000	1	106.8754	0.011	5	106.8250	0.024	6	106.9487	0.127	7	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	106.9202	0.031	4	106.8754	0.011	5	106.8250	0.024	6	106.9487	0.127	7	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a]){1|N<3>,3|C<3>}	107.6910	0.000	1	107.6910	0.000	1	107.6910	0.000	1	106.9487	0.127	7	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C){1|C<4>,1|N<2>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|H<1>,2|C<3>}	107.2440	0.000	1	107.2440	0.000	1	107.3337	0.061	3	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C){1|C<4>,1|N<2>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|H<1>,2|C<3>}	107.3785	0.333	2	107.3785	0.111	2	107.3337	0.061	3	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,5a]C){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){3|C<3>}	107.5590	0.000	1	107.5590	0.000	1	107.5590	0.000	1	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a,6a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	104.8100	0.000	1	104.8100	0.000	1	104.8100	0.000	1	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){4|C<3>}	105.3200	0.000	1	105.3200	0.000	1	105.3440	0.001	2	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[5a]C[5a,6a]C){1|C<2>,5|C<3>}	105.3680	0.000	1	105.3680	0.000	1	105.3440	0.001	2	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](N[5a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](N[5a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C){6|C<3>}	105.7210	0.000	1	105.7210	0.000	1	105.7210	0.000	1	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(CC[6a]HH){1|H<1>,2|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C){4|C<3>}	107.0560	0.000	1	107.0560	0.000	1	107.0560	0.000	1	106.4261	1.216	9	106.8807	0.814	38	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6]){1|N<2>,1|N<3>,2|C<3>}	109.6420	0.000	1	109.6420	0.000	1	109.6420	0.000	1	108.9427	0.410	3	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(S[6]C[6,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(S[6]C[6,6]){1|H<1>,3|C<3>,3|C<4>}	108.5930	0.294	2	108.5930	0.087	2	108.5930	0.087	2	108.9427	0.410	3	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	107.9740	0.000	1	107.9740	0.000	1	107.9740	0.000	1	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|O<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	107.8473	0.090	4	107.8700	0.009	5	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|O<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	107.9610	0.000	1	107.8700	0.009	5	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]O){2|C<3>,2|H<1>,3|C<4>}	108.1335	0.064	2	108.1335	0.004	2	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C){1|C<4>,2|C<3>,4|H<1>}	108.4783	0.108	3	108.4783	0.012	3	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N){1|C<4>,2|C<3>,4|H<1>}	108.0900	0.000	1	108.0900	0.000	1	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	108.1473	0.089	3	108.0450	0.043	10	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	107.8270	0.000	1	108.0450	0.043	10	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	107.9668	0.208	5	108.0450	0.043	10	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,3|C<3>,3|H<1>}	108.3470	0.000	1	108.0450	0.043	10	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|C<3>,2|H<1>}	108.1845	0.094	2	108.1493	0.034	6	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|H<1>,3|C<3>}	108.2540	0.000	1	108.1493	0.034	6	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|C<3>,2|H<1>}	107.7880	0.000	1	108.1493	0.034	6	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|C<3>,3|H<1>}	108.2425	0.045	2	108.1493	0.034	6	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]N){1|C<4>,2|C<3>,3|H<1>}	107.5520	0.000	1	107.5520	0.000	1	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O){1|C<4>,2|C<3>,3|H<1>}	107.6010	0.229	2	107.6310	0.038	4	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O){1|C<4>,2|H<1>,3|C<3>}	107.6610	0.242	2	107.6310	0.038	4	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]N){4|C<3>}	107.5395	0.282	2	107.5395	0.080	2	107.9895	0.089	34	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(N[6]C[6,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(N[6]C[6,6a]S){1|C<4>,1|H<1>,4|C<3>}	107.4600	0.000	1	107.4600	0.000	1	107.4600	0.000	1	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6,6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6,6a])(H){1|C<4>,2|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	108.0020	0.014	2	108.0020	0.000	2	108.0020	0.000	2	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	109.1600	0.000	1	109.1600	0.000	1	109.1600	0.000	1	108.0062	0.121	39	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H){3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC){2|C<3>,2|C<4>,3|H<1>}	108.9605	0.504	2	108.9605	0.254	2	108.9397	0.128	3	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]N[6])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]N[6])(N[5a]C[5a,6]H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.8980	0.000	1	108.8980	0.000	1	108.9397	0.128	3	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6]H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	109.0800	0.000	1	109.0800	0.000	1	109.0800	0.000	1	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a,6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC){2|C<3>,2|C<4>,3|H<1>}	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.1730	0.000	1	108.1730	0.000	1	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	110.0145	0.726	2	110.0145	0.527	2	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,2|H<1>,4|C<3>}	108.3792	0.218	5	108.3978	0.040	6	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	108.4910	0.000	1	108.3978	0.040	6	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.7700	0.000	1	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.8710	0.000	1	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.7821	0.147	10	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	108.8237	0.119	3	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	109.1600	0.549	3	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	108.6270	0.535	4	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	108.9710	0.000	1	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.1970	0.000	1	108.7954	0.113	24	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]CH){1|C<4>,2|H<1>,3|C<3>}	108.4390	0.000	1	108.4390	0.000	1	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,2|C<3>,3|H<1>}	108.1550	0.000	1	108.2060	0.066	5	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,2|C<3>,3|H<1>}	108.4700	0.000	1	108.2060	0.066	5	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,2|H<1>,3|C<3>}	108.1350	0.296	3	108.2060	0.066	5	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){1|H<1>,2|C<4>,3|C<3>}	108.0480	0.000	1	108.1642	0.067	10	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){1|C<4>,2|C<3>,3|H<1>}	108.2165	0.254	2	108.1642	0.067	10	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){2|C<3>,2|C<4>,2|H<1>}	108.4470	0.018	2	108.1642	0.067	10	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){1|C<4>,2|C<3>,4|H<1>}	108.0534	0.271	5	108.1642	0.067	10	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH){2|C<3>,2|C<4>,3|H<1>}	108.2650	0.000	1	108.4970	0.108	2	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH){1|C<4>,1|H<1>,3|C<3>}	108.7290	0.000	1	108.4970	0.108	2	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HO){1|C<4>,2|H<1>,3|C<3>}	107.9030	0.000	1	107.9030	0.000	1	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]CC){1|H<1>,1|N<3>,3|C<3>}	108.3505	1.018	2	108.3505	1.035	2	108.5627	0.263	54	108.5976	0.258	59	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,4|H<1>}	108.9990	0.000	1	108.5467	0.252	3	108.4493	0.206	4	108.4192	0.159	5	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,4|H<1>}	108.0070	0.000	1	108.5467	0.252	3	108.4493	0.206	4	108.4192	0.159	5	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	108.6340	0.000	1	108.5467	0.252	3	108.4493	0.206	4	108.4192	0.159	5	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]O[6]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]O[6]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,3|C<3>}	108.1570	0.000	1	108.1570	0.000	1	108.4493	0.206	4	108.4192	0.159	5	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	108.2990	0.000	1	108.2990	0.000	1	108.2990	0.000	1	108.4192	0.159	5	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:2:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]O)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH){3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC){2|C<3>,2|C<4>,3|H<1>}	110.7630	0.000	1	110.9070	0.041	2	110.9070	0.041	2	110.9070	0.041	2	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:2:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]O)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH){3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC){2|C<4>,2|H<1>,3|C<3>}	111.0510	0.000	1	110.9070	0.041	2	110.9070	0.041	2	110.9070	0.041	2	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	105.5190	0.000	1	105.5190	0.000	1	105.7602	0.040	6	106.6981	1.079	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	105.7200	0.000	1	105.7200	0.000	1	105.7602	0.040	6	106.6981	1.079	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	105.7423	0.120	3	105.8305	0.041	4	105.7602	0.040	6	106.6981	1.079	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	106.0950	0.000	1	105.8305	0.041	4	105.7602	0.040	6	106.6981	1.079	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[5,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[5,6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	107.7600	0.000	1	107.7600	0.000	1	107.4786	0.091	5	106.6981	1.079	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6,6]){1|H<1>,3|C<3>,3|C<4>}	107.4083	0.298	4	107.4083	0.089	4	107.4786	0.091	5	106.6981	1.079	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(S[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(S[6]C[6]){1|C<4>,1|H<1>,6|C<3>}	108.4230	0.000	1	108.4230	0.000	1	108.4230	0.000	1	106.6981	1.079	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]O[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	106.9580	0.000	1	106.9580	0.000	1	106.9580	0.000	1	107.0493	0.061	4	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2){1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6]O){1|C<4>,4|C<3>,4|H<1>}	107.2305	0.186	2	107.2305	0.035	2	107.0797	0.086	3	107.0493	0.061	4	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(C[6]O[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]N[6a]2){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	106.7780	0.000	1	106.7780	0.000	1	107.0797	0.086	3	107.0493	0.061	4	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|O<1>,2|C<3>,3|C<4>}	107.3510	0.000	1	107.3510	0.000	1	107.4741	0.819	7	107.6110	0.689	9	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	107.4610	1.102	5	107.4947	0.979	6	107.4741	0.819	7	107.6110	0.689	9	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){3|H<1>,4|C<3>}	107.6630	0.000	1	107.4947	0.979	6	107.4741	0.819	7	107.6110	0.689	9	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(C[6]C[5a,6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[6a]N[6a]2){1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])(C[6]C[5a,6]CH){1|H<1>,2|N<2>,5|C<3>}	108.0900	0.092	2	108.0900	0.008	2	108.0900	0.008	2	107.6110	0.689	9	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<4>,3|C<3>,4|H<1>}	107.3435	0.087	2	107.3435	0.008	2	107.3435	0.008	2	107.3427	0.004	3	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C){7|C<3>}	107.3410	0.000	1	107.3410	0.000	1	107.3410	0.000	1	107.3427	0.004	3	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]){2|H<1>,3|C<3>}	109.4350	0.000	1	109.4350	0.000	1	109.4350	0.000	1	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CCHH){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a]){1|C<4>,4|C<3>}	108.9180	0.000	1	108.9180	0.000	1	108.9180	0.000	1	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,5|C<3>}	107.4320	0.000	1	107.4320	0.000	1	106.9080	0.742	3	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	107.3780	0.000	1	107.3780	0.000	1	106.9080	0.742	3	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|N<2>,4|C<3>}	105.9140	0.000	1	105.9140	0.000	1	106.9080	0.742	3	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(S[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(S[6]C[6]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	108.1040	0.000	1	108.1040	0.000	1	107.9530	0.283	6	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[5,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[5,6]){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	107.3540	0.000	1	107.3540	0.000	1	107.9530	0.283	6	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	107.2230	0.000	1	108.0650	0.327	4	107.9530	0.283	6	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	108.5010	0.000	1	108.0650	0.327	4	107.9530	0.283	6	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6]){1|C<4>,2|H<1>,4|C<3>}	108.2810	0.000	1	108.0650	0.327	4	107.9530	0.283	6	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6]){1|C<4>,3|C<3>,3|H<1>}	108.2550	0.000	1	108.0650	0.327	4	107.9530	0.283	6	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(O[6]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	105.7500	0.229	2	105.7500	0.052	2	105.7500	0.052	2	107.5612	1.422	13	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[5,3x6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[5,3x6]H){1|C<4>,4|C<3>}	109.1005	0.374	2	109.1005	0.140	2	107.9613	0.454	10	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]C){1|C<4>,1|H<1>,5|C<3>}	107.6430	0.000	1	107.6430	0.000	1	107.9613	0.454	10	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O){1|C<4>,3|C<3>,3|H<1>}	107.3000	0.000	1	107.3000	0.000	1	107.9613	0.454	10	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]H){5|C<3>}	107.6860	0.000	1	107.6860	0.000	1	107.9613	0.454	10	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]O[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]O[6]O){1|C<4>,3|C<3>}	107.3750	0.028	2	107.3750	0.001	2	107.9613	0.454	10	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]O[6])(N[5a]C[5a,6a]C)(C[6]C[6]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]O[6])(N[5a]C[5a,6a]C)(C[6]C[6]N){1|C<4>,2|C<3>,2|H<1>}	108.0710	0.000	1	108.0710	0.000	1	107.9613	0.454	10	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]H){1|H<1>,4|C<3>}	107.9810	0.194	2	107.9810	0.038	2	107.9613	0.454	10	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(N[6]C[6]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CC[6a]HH){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(N[6]C[6]S){1|C<4>,2|H<1>,3|C<3>}	107.0040	0.000	1	107.0040	0.000	1	107.0040	0.000	1	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O){2|C<3>,2|C<4>,3|H<1>}	107.4420	0.000	1	107.4420	0.000	1	107.4420	0.000	1	107.8383	0.463	12	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.2420	0.000	1	108.2420	0.000	1	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6,6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6,6]CH){1|C<4>,1|O<1>,3|C<3>}	108.4230	0.000	1	108.4230	0.000	1	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH){2|C<3>,2|C<4>,2|H<1>}	107.8840	0.000	1	107.8840	0.000	1	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	108.2780	0.000	1	108.2780	0.000	1	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH){1|C<2>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CC){1|C<4>,2|H<1>,3|C<3>}	106.5360	1.181	2	106.5360	1.394	2	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]Cl)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]Cl){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	107.5200	0.000	1	107.5200	0.000	1	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|H<1>,5|C<3>}	107.8090	0.000	1	107.8090	0.000	1	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]CH){1|C<4>,1|H<1>,5|C<3>}	107.5890	0.263	2	107.7263	0.091	3	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]CH){1|N<3>,2|H<1>,4|C<3>}	108.0010	0.000	1	107.7263	0.091	3	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	108.2150	0.000	1	108.1605	0.047	4	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	108.3930	0.000	1	108.1605	0.047	4	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	108.1620	0.000	1	108.1605	0.047	4	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	107.8720	0.000	1	108.1605	0.047	4	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH){1|S<4>,4|C<3>}	107.8380	0.075	2	107.8727	0.004	4	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|I<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH){2|C<3>,2|C<4>,2|H<1>}	107.8790	0.000	1	107.8727	0.004	4	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]CH){1|O<2>,2|C<4>,3|C<3>}	107.9360	0.000	1	107.8727	0.004	4	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CHHO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CHHO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HN){1|C<4>,2|C<3>,4|H<1>}	108.1640	0.000	1	108.1640	0.000	1	107.8352	0.341	20	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(CC[6a]HH){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	108.8690	0.000	1	108.8690	0.000	1	108.8690	0.000	1	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[5]C[5]2Hf)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[5])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[5])(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[5]C[5]2Hf){2|C<3>,4|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[5])(C[6a]C[6a]H){1|Hf<12>,1|C<3>,2|H<1>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[5])(C[6]C[6]HH){1|Hf<12>,2|C<3>,3|C<4>,4|H<1>}	108.1890	0.000	1	108.1890	0.000	1	108.1890	0.000	1	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]S)(C[6]C[6]HH){2|H<1>,4|C<3>}	108.0080	0.000	1	108.0080	0.000	1	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH){1|H<1>,2|C<4>,3|C<3>}	107.2990	0.000	1	107.2990	0.000	1	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]O[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]O[6]HH){1|C<4>,1|H<1>,3|C<3>}	107.7700	0.000	1	107.5355	0.110	2	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]O[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]O[6]HH){1|C<4>,1|H<1>,3|C<3>}	107.3010	0.000	1	107.5355	0.110	2	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[5,6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[5,6]CH){1|C<4>,2|H<1>,4|C<3>}	106.9020	0.000	1	106.9020	0.000	1	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	107.7720	0.000	1	107.7720	0.000	1	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HO){1|C<4>,2|C<3>,4|H<1>}	107.5620	0.000	1	107.5620	0.000	1	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH){1|C<4>,1|S<4>,3|C<3>}	107.9400	0.000	1	107.9400	0.000	1	107.5692	0.143	8	107.8105	0.318	30	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<3>,3|C<4>,4|H<1>}	107.6400	0.000	1	107.6400	0.000	1	107.6400	0.000	1	107.2890	0.969	3	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C){7|C<3>}	108.0500	0.000	1	108.0500	0.000	1	108.0500	0.000	1	107.2890	0.969	3	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){2|C<3>,3|C<4>,4|H<1>}	106.1770	0.000	1	106.1770	0.000	1	106.1770	0.000	1	107.2890	0.969	3	108.0303	0.753	194	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[5a,6a]){1|N<3>,4|C<3>}	109.3793	0.147	3	109.3793	0.022	3	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a]){5|C<3>}	109.7780	0.691	4	109.7780	0.478	4	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	108.6460	0.000	1	108.5247	0.023	10	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,3|C<3>}	108.4510	0.225	2	108.5247	0.023	10	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,3|C<3>}	108.6240	0.000	1	108.5247	0.023	10	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,4|C<3>}	108.6500	0.000	1	108.5247	0.023	10	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|H<1>,4|C<3>}	108.3895	0.127	2	108.5247	0.023	10	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	108.3830	0.000	1	108.5247	0.023	10	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){5|C<3>}	108.6315	0.086	2	108.5247	0.023	10	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a]){4|C<3>}	110.5060	0.000	1	110.5060	0.000	1	109.0557	0.530	18	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	110.2270	0.000	1	110.2270	0.000	1	110.2270	0.000	1	109.1174	0.572	19	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H){5|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H){5|C<3>}	109.3520	0.000	1	109.3520	0.000	1	109.3520	0.000	1	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.0230	0.000	1	109.0230	0.000	1	108.8745	0.044	2	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(N[5a]C[5a,6a]H){2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7260	0.000	1	108.7260	0.000	1	108.8745	0.044	2	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3020	0.000	1	108.5813	0.068	3	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7210	0.137	2	108.5813	0.068	3	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0616	0.534	11	108.1638	0.300	13	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7255	0.009	2	108.1638	0.300	13	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	109.8580	0.000	1	109.1865	0.902	2	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5150	0.000	1	109.1865	0.902	2	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|C<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	108.0686	0.687	20	108.0686	0.472	20	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0125	0.260	2	108.0125	0.067	2	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	108.6765	0.185	2	108.6765	0.034	2	108.2142	0.414	42	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a,6a]C[6])(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	109.4475	0.169	2	109.4475	0.029	2	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){2|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8990	0.000	1	108.8716	0.199	7	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	109.0093	0.562	4	108.8716	0.199	7	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5825	0.028	2	108.8716	0.199	7	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	107.9750	0.000	1	107.9750	0.000	1	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	108.5590	0.000	1	108.4947	0.014	3	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4625	0.146	2	108.4947	0.014	3	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]S[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]S[6])(N[5a]C[5a,6a]H){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.0457	0.142	3	109.0457	0.020	3	108.8495	0.218	16	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|O<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	110.0290	0.000	1	110.0290	0.000	1	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.5395	0.152	2	109.5395	0.023	2	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	110.1775	0.506	2	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|Cl<1>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5360	0.000	1	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7130	0.000	1	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8436	0.328	13	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.4895	0.327	2	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3320	0.472	2	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.6110	0.000	1	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8177	0.344	3	108.9311	0.292	25	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1200	0.085	2	108.1200	0.007	2	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]O[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]O[6a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	107.9540	0.000	1	107.9540	0.000	1	108.9219	0.375	31	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,4|C<3>}	109.3620	0.000	1	109.3620	0.000	1	109.3620	0.000	1	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	109.3980	0.173	3	109.4574	0.120	5	109.0612	0.371	9	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|Se<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|Se<2>,2|H<1>,4|C<3>}	109.5465	0.627	2	109.4574	0.120	5	109.0612	0.371	9	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	107.8600	0.000	1	107.8600	0.000	1	109.0612	0.371	9	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5a])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5a])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5a])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	108.7125	0.117	2	108.7125	0.014	2	109.0612	0.371	9	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]P[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]P[5])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|P<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]P[5])(N[5a]C[5a,6a]H){2|H<1>,2|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]P[5])(N[5a]C[5a,6a]H){2|H<1>,2|O<2>,3|C<3>}	108.9790	0.000	1	108.9790	0.000	1	109.0612	0.371	9	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.4760	1.034	2	109.6435	0.394	4	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.8110	0.010	2	109.6435	0.394	4	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	109.8525	0.233	2	109.8525	0.054	2	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|C<4>,1|N<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.3630	0.000	1	109.3630	0.000	1	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|H<1>,4|C<3>}	110.0980	0.000	1	110.0980	0.000	1	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.7930	0.000	1	109.7083	0.008	3	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.6660	0.074	2	109.7083	0.008	3	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a,6a]H){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7650	0.000	1	108.7650	0.000	1	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H){1|S<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	109.0095	0.191	4	109.0095	0.036	4	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.6050	0.000	1	109.6050	0.000	1	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6150	0.030	2	108.6150	0.001	2	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.6860	0.000	1	109.6860	0.000	1	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.0147	0.641	3	109.2188	0.278	6	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.4230	0.399	3	109.2188	0.278	6	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5215	0.743	2	108.5215	0.552	2	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[5])(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1740	0.000	1	109.1740	0.000	1	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0820	0.000	1	108.0820	0.000	1	109.2600	0.346	30	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H){5|C<3>}	109.2740	0.000	1	109.2740	0.000	1	109.1160	0.050	2	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]N[6])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]N[6])(N[5a]C[5a,6a]H){2|C<4>,4|C<3>}	108.9580	0.000	1	108.9580	0.000	1	109.1160	0.050	2	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.3400	0.000	1	109.3400	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1470	0.000	1	109.1470	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.0230	0.000	1	109.0230	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	109.3005	0.284	2	109.3005	0.080	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.0360	0.000	1	109.0360	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5470	0.000	1	108.5470	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6955	0.078	2	108.6955	0.006	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6190	0.000	1	109.1750	4.842	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	110.7310	0.000	1	109.1750	4.842	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	109.4100	0.000	1	109.0900	0.205	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	108.7700	0.000	1	109.0900	0.205	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3970	0.000	1	109.0545	0.108	8	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|O<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	109.0270	0.000	1	109.0545	0.108	8	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|O<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.2678	0.146	4	109.0545	0.108	8	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.9705	0.250	2	109.0545	0.108	8	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|C<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	110.9100	0.000	1	109.8555	1.397	4	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	108.8640	0.000	1	109.8555	1.397	4	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	109.8240	1.447	2	109.8555	1.397	4	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8490	0.000	1	109.3181	0.109	10	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.4110	0.000	1	109.3181	0.109	10	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.2975	0.353	4	109.3181	0.109	10	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1570	0.000	1	109.3181	0.109	10	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.3070	0.000	1	109.3181	0.109	10	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.9110	0.000	1	109.3181	0.109	10	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.3560	0.000	1	109.3181	0.109	10	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	109.2170	0.000	1	108.0084	0.557	5	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	107.7062	0.366	4	108.0084	0.557	5	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,5|C<3>}	109.7280	0.000	1	109.7280	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,4|C<3>}	109.5450	0.000	1	109.5450	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){7|C<3>}	109.2620	0.275	4	109.2620	0.076	4	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	109.4690	0.000	1	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.9972	0.356	5	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.0110	0.000	1	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	108.9930	0.001	2	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.3048	0.428	12	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.6560	0.000	1	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8095	0.665	2	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6360	0.000	1	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8969	0.671	58	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){5|C<3>}	109.0725	0.295	2	108.9669	0.368	85	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	108.7420	0.689	8	108.7420	0.475	8	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	108.4700	0.000	1	108.3718	0.012	5	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	108.3230	0.120	3	108.3718	0.012	5	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	108.4200	0.000	1	108.3718	0.012	5	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C){1|H<1>,3|C<3>}	108.4830	0.000	1	108.8279	0.284	12	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C){1|H<1>,3|C<3>}	108.4475	0.671	4	108.8279	0.284	12	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C){1|H<1>,3|C<3>}	109.0946	0.311	7	108.8279	0.284	12	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|C<4>,3|C<3>}	108.9240	0.017	2	108.4003	0.145	9	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|C<4>,3|C<3>}	108.3920	0.000	1	108.4003	0.145	9	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|H<1>,3|C<3>}	108.2272	0.294	6	108.4003	0.145	9	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	108.1995	0.429	2	108.1995	0.184	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	108.2420	0.236	2	108.3512	0.063	9	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	108.4364	0.289	5	108.3512	0.063	9	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){4|C<3>}	108.2475	0.182	2	108.3512	0.063	9	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	108.8685	1.841	2	108.8685	3.388	2	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6240	0.000	1	108.6240	0.000	1	108.8964	0.429	179	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]C){1|O<1>,4|C<3>}	107.6020	0.013	2	107.6020	0.000	2	107.6020	0.000	2	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.8905	0.012	2	108.8905	0.000	2	108.6822	0.101	4	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.4740	0.359	2	108.4740	0.129	2	108.6822	0.101	4	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(H){6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	108.5960	0.165	2	108.5960	0.027	2	108.5960	0.027	2	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N)(N[5a]C[5a,6a]H){1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	108.8403	0.465	322	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4565	0.156	2	108.4565	0.024	2	108.4565	0.024	2	108.7190	0.219	3	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NNb[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NNb[5]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.2440	0.000	1	109.2440	0.000	1	109.2440	0.000	1	108.7190	0.219	3	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,3|C<3>}	107.9320	0.000	1	107.9320	0.000	1	107.9320	0.000	1	108.4682	0.108	8	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[6a,6a]){1|H<1>,6|C<3>}	108.7740	0.000	1	108.7740	0.000	1	108.5449	0.072	7	108.4682	0.108	8	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2){1|N<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[5a,6a]){1|N<2>,5|C<3>}	108.7810	0.000	1	108.7810	0.000	1	108.5449	0.072	7	108.4682	0.108	8	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2){1|N<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[6a,6a]){6|C<3>}	108.5160	0.255	4	108.5160	0.065	4	108.5449	0.072	7	108.4682	0.108	8	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2){1|N<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>}	108.1950	0.000	1	108.1950	0.000	1	108.5449	0.072	7	108.4682	0.108	8	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:B-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(BC[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(BC[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.7405	0.491	2	105.7405	0.242	2	105.7405	0.242	2	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0740	0.000	1	108.0740	0.000	1	108.0740	0.000	1	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]C){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.4470	0.000	1	107.4470	0.000	1	107.4470	0.000	1	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0445	0.365	12	108.0445	0.133	12	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.4160	0.000	1	107.5195	0.021	2	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6230	0.000	1	107.5195	0.021	2	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9550	0.000	1	107.9550	0.000	1	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H){1|H<1>,3|C<3>}	107.8210	0.000	1	107.8210	0.000	1	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2967	0.338	3	108.2967	0.114	3	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6808	0.257	18	107.6808	0.066	18	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4615	0.173	2	108.4615	0.030	2	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3865	0.095	2	108.3865	0.009	2	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CMoH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CMoH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.8400	0.000	1	107.8400	0.000	1	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9345	0.078	2	107.9345	0.006	2	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.8880	0.000	1	107.8880	0.000	1	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6760	0.000	1	107.6760	0.000	1	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H){4|C<3>}	107.8390	0.000	1	107.8390	0.000	1	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.8840	0.000	1	106.8840	0.000	1	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.5143	0.445	4	107.5143	0.198	4	107.8508	0.157	52	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a,6a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a,6a]C[5a]){1|N<3>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	109.3170	0.000	1	109.3170	0.000	1	108.1170	0.780	5	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a]){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	107.8170	0.664	4	107.8170	0.440	4	108.1170	0.780	5	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[5,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[5,6]C[6]){1|Zr<13>,2|C<4>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	108.1580	0.505	2	108.2957	0.111	4	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[5,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[5,6]C[6]){1|Zr<13>,2|H<1>,3|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	108.4335	0.052	2	108.2957	0.111	4	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6]){1|N<2>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.0180	0.317	2	108.0127	0.050	3	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6]){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.0020	0.000	1	108.0127	0.050	3	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]2){1|N<3>,4|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){2|H<1>,5|C<3>}	109.5039	2.339	9	109.5039	5.472	9	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6]){1|C<2>,1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>}	108.2620	0.000	1	108.3950	0.012	4	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6]){1|Cu<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	108.4770	0.061	2	108.3950	0.012	4	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6]){1|N<3>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	108.3640	0.000	1	108.3950	0.012	4	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pd)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6]){1|Pd<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pd){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	108.3798	0.368	4	107.9532	0.519	6	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pd)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6]){1|Pd<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pd){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	107.1000	0.089	2	107.9532	0.519	6	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pt)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6]){1|Pt<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pt){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	107.6597	0.252	3	107.6597	0.064	3	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]N[6]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pd)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]N[6]2){1|Pd<4>,1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pd){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	107.8635	0.138	2	107.8635	0.019	2	108.4762	2.056	31	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6,6a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H){7|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6,6a]H){7|C<3>}	108.4840	0.000	1	108.4840	0.000	1	108.5955	0.025	2	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(C[6a]C[6a]2){2|H<1>,2|O<2>,6|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){7|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){7|C<3>}	108.7070	0.000	1	108.7070	0.000	1	108.5955	0.025	2	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	108.4000	0.000	1	108.4000	0.000	1	108.1335	0.142	2	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H){1|H<1>,6|C<3>}	107.8670	0.000	1	107.8670	0.000	1	108.1335	0.142	2	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[5a,6a]C[6a]){1|N<2>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.4061	0.352	7	108.3816	0.111	8	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[5a,6a]C[6a]){1|N<3>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.2100	0.000	1	108.3816	0.111	8	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6,6a]C[6a]){1|O<2>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.2710	0.000	1	108.2710	0.000	1	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a,6a]C[6a]){1|N<2>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.3885	0.385	2	108.6698	0.287	5	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a,6a]C[6a]){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.8573	0.607	3	108.6698	0.287	5	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[5,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[5,6a]H){1|C<4>,1|H<1>,5|C<3>}	109.0940	0.000	1	109.0940	0.000	1	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.1390	0.000	1	108.5045	0.063	4	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.6185	0.105	2	108.5045	0.063	4	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.6420	0.000	1	108.5045	0.063	4	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|P<3>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.1350	0.000	1	108.1350	0.000	1	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.6128	0.189	5	108.6128	0.036	5	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6,6a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.1320	0.000	1	108.1320	0.000	1	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,5|C<3>}	108.2103	0.860	4	108.2103	0.739	4	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.2900	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|C<2>,1|C<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.4320	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|C<2>,1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.3311	0.323	9	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|C<2>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.4815	0.373	13	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	109.0490	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|C<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.6300	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|N<3>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.6120	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|N<3>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.5052	0.243	27	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.3170	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|P<3>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.2230	0.064	2	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|P<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.6115	0.954	2	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|S<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.3317	0.380	3	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|C<2>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.8855	0.786	2	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|H<1>,2|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.3267	0.641	3	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|N<2>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.5600	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.3403	0.304	19	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,5|C<3>}	108.0190	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.4950	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	108.5740	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|Si<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.9550	0.000	1	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	108.3831	0.467	288	108.3932	0.195	379	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,6|C<3>}	109.0700	0.304	2	109.0700	0.092	2	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a]){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	108.9230	0.000	1	108.9230	0.000	1	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a]){1|N<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	108.3770	0.000	1	108.5935	0.094	2	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]N[6a]){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	108.8100	0.000	1	108.5935	0.094	2	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,2|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	108.3790	0.000	1	108.2655	0.026	2	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){2|H<1>,2|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	108.1520	0.000	1	108.2655	0.026	2	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	108.1290	0.000	1	107.9390	0.138	35	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	107.9523	0.379	32	107.9390	0.138	35	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|N<2>,5|C<3>}	107.6320	0.081	2	107.9390	0.138	35	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]N[6a]2){1|H<1>,1|S<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]S){2|H<1>,2|N<2>,3|C<3>}	107.5500	0.000	1	107.5500	0.000	1	108.3654	0.207	452	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](N[5a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)	C[5a,6a](N[5a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](N[5a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5a,6a](N[5a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H){1|H<1>,6|C<3>}	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:Ga-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(GaCl2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Ga)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Ga)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(GaCl2){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Ga)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Ga)(C[6a]C[6a]2){2|H<1>,5|C<3>}	106.0750	0.000	1	106.0750	0.000	1	106.0750	0.000	1	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H){2|H<1>,3|C<3>}	110.0970	0.000	1	110.0970	0.000	1	110.0970	0.000	1	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5]B[5]C[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5]B[5]C[5]){3|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5])(C[6a]C[6a]H){1|B<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5])(C[6a]C[6a]H){1|B<4>,2|H<1>,4|C<3>}	108.3220	0.000	1	108.3220	0.000	1	108.3220	0.000	1	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5a]C[5a,6a]2){1|H<1>,9|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	110.8160	0.000	1	110.8160	0.000	1	109.7386	0.451	7	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5a]C[5a,6a]2){2|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,5|C<3>}	109.5812	0.667	4	109.5590	0.270	6	109.7386	0.451	7	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(N[5a]C[5a,6a]2){2|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	109.5145	0.094	2	109.5590	0.270	6	109.7386	0.451	7	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.6180	0.168	2	106.6180	0.028	2	106.8994	0.095	5	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.0870	0.211	3	107.0870	0.044	3	106.8994	0.095	5	108.3135	0.408	564	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6,6a]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	106.9150	0.000	1	106.9150	0.000	1	106.9150	0.000	1	106.9150	0.000	1	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){5|C<3>}	108.2880	0.000	1	108.2500	0.003	2	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){1|C<4>,4|C<3>}	108.2120	0.000	1	108.2500	0.003	2	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a,6a]){4|C<3>}	108.2490	0.000	1	108.2490	0.000	1	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a,6a]){1|H<1>,4|C<3>}	108.7200	0.000	1	108.7200	0.000	1	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[6a]C[6a]){1|C<4>,1|N<3>,3|C<3>}	108.8580	0.000	1	108.8580	0.000	1	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){1|O<2>,4|C<3>}	108.7350	0.000	1	108.7350	0.000	1	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[5a,6a]){1|N<3>,4|C<3>}	108.5705	0.036	2	108.5705	0.001	2	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a,6a]){5|C<3>}	108.6430	0.000	1	108.6430	0.000	1	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){5|C<3>}	108.2370	0.000	1	108.2370	0.000	1	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[5a,6a]){4|C<3>}	107.9320	0.000	1	107.9320	0.000	1	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){1|H<1>,3|C<3>}	107.9440	0.000	1	107.9702	0.026	6	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){4|C<3>}	107.9754	0.180	5	107.9702	0.026	6	108.2845	0.117	17	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6])(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H){1|N<2>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C[6])(N[6a]C[6a,6a]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	108.8745	0.115	2	108.8745	0.013	2	108.8745	0.013	2	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|O<2>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a,6a]){1|H<1>,4|C<3>}	108.1490	0.000	1	108.1490	0.000	1	107.2647	0.374	4	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a]){1|Br<1>,1|H<1>,3|C<3>}	106.8040	0.000	1	106.8605	0.006	2	107.2647	0.374	4	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a]){5|C<3>}	106.9170	0.000	1	106.8605	0.006	2	107.2647	0.374	4	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a]){4|C<3>}	107.1890	0.000	1	107.1890	0.000	1	107.2647	0.374	4	108.1584	0.341	23	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:B-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(BC[6a]2N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(BC[6a]2N[6]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.3460	0.000	1	106.3460	0.000	1	106.3460	0.000	1	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[4,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[4,6a]C[4,6a]C[4,5])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[4,6a]C[4,6a]C[4,5])(N[5a]C[5a,6a]C){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2960	0.000	1	108.2960	0.000	1	108.2960	0.000	1	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1360	0.000	1	109.0170	0.028	2	108.5797	0.588	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]C){1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8980	0.000	1	109.0170	0.028	2	108.5797	0.588	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(N[5a]C[5a,6a]C){1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.7050	0.000	1	107.7050	0.000	1	108.5797	0.588	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCCO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){2|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4625	0.401	2	108.4625	0.161	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.2040	0.000	1	109.0400	0.054	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8760	0.000	1	109.0400	0.054	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9993	0.260	4	107.9993	0.068	4	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	107.6220	0.000	1	107.6220	0.000	1	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	107.9880	0.000	1	107.9645	0.001	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9410	0.000	1	107.9645	0.001	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHO)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0655	0.090	2	108.0655	0.008	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CC[6a]HH){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[5a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.0710	0.000	1	107.0710	0.000	1	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1970	0.000	1	108.6135	0.681	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0300	0.000	1	108.6135	0.681	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9175	0.384	2	107.9175	0.147	2	108.1565	0.305	18	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	108.5370	0.000	1	108.5370	0.000	1	108.5370	0.000	1	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6230	0.154	2	108.6230	0.024	2	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1150	0.000	1	109.1150	0.000	1	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5540	0.000	1	108.5540	0.000	1	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.2160	0.000	1	107.2160	0.000	1	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2850	0.000	1	108.2850	0.000	1	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6540	0.000	1	108.3515	0.091	4	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4015	0.122	2	108.3515	0.091	4	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9490	0.000	1	108.3515	0.091	4	108.3822	0.261	10	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	108.2000	0.000	1	108.2000	0.000	1	108.6830	0.194	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	108.9245	0.194	2	108.9245	0.038	2	108.6830	0.194	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5660	0.000	1	108.5660	0.000	1	108.6364	0.065	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7410	0.035	2	108.7410	0.001	2	108.6364	0.065	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.9690	0.000	1	108.9690	0.000	1	108.6364	0.065	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a,6a]C){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3630	0.000	1	108.3630	0.000	1	108.6364	0.065	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5a])(N[5a]C[5a,6a]C){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	108.8180	0.000	1	108.8180	0.000	1	108.6364	0.065	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[5])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[5])(N[5a]C[5a,6a]C){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2570	0.000	1	108.2570	0.000	1	108.6364	0.065	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	106.4730	0.000	1	106.4730	0.000	1	106.4730	0.000	1	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CC[6a]HH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C){2|N<3>,5|C<3>}	108.1295	0.535	2	108.1295	0.287	2	108.3078	0.227	5	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C){1|N<3>,6|C<3>}	108.6690	0.406	2	108.4267	0.259	3	108.3078	0.227	5	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C){1|S<2>,6|C<3>}	107.9420	0.000	1	108.4267	0.259	3	108.3078	0.227	5	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	107.2910	0.000	1	107.8375	0.597	2	108.4351	0.930	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C){5|C<3>}	108.3840	0.000	1	107.8375	0.597	2	108.4351	0.930	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	108.8900	0.000	1	108.8900	0.000	1	108.4351	0.930	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){6|C<3>}	107.7640	0.332	2	107.7640	0.110	2	108.4351	0.930	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]C){7|C<3>}	108.8130	0.000	1	108.8130	0.000	1	108.4351	0.930	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]C){7|C<3>}	110.1400	0.000	1	110.1400	0.000	1	108.4351	0.930	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	108.2270	0.245	3	108.2170	0.040	4	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1870	0.000	1	108.2170	0.040	4	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	108.2580	0.000	1	108.2580	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	108.0990	0.000	1	108.0990	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4106	0.249	8	108.4106	0.062	8	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2920	0.000	1	108.2920	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.4630	0.000	1	108.4630	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4590	0.373	3	108.4590	0.139	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6,6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	108.0550	0.000	1	108.0550	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	107.1530	0.000	1	107.1530	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Br<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Br){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Br){2|H<1>,3|C<3>}	110.4650	0.000	1	110.4650	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|Br<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Br){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5150	0.000	1	108.5150	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1113	0.404	3	108.4010	0.133	11	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6377	0.305	3	108.4010	0.133	11	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|C<4>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0300	0.000	1	108.4010	0.133	11	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7690	0.000	1	108.4010	0.133	11	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5930	0.028	2	108.4010	0.133	11	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1790	0.000	1	108.4010	0.133	11	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Cl)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|Cl<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Cl){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.4040	0.000	1	108.4040	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.4390	0.000	1	108.4390	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	108.6750	0.064	2	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.2660	0.000	1	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.7660	0.000	1	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8770	0.007	2	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.3790	0.219	2	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.1000	0.000	1	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	108.3770	0.000	1	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5613	0.260	3	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Ru<6>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.0880	0.000	1	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2440	0.000	1	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5640	0.378	168	108.5636	0.141	183	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3200	0.000	1	108.3200	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3910	0.000	1	108.3910	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,4|C<3>}	108.4450	0.000	1	108.4450	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6595	0.489	2	108.6595	0.239	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.6305	0.180	2	108.5907	0.140	38	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5885	0.383	36	108.5907	0.140	38	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7300	0.451	2	108.7300	0.204	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5520	0.000	1	108.5520	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7920	0.000	1	108.7920	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3950	0.000	1	108.7770	0.109	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.9680	0.000	2	108.7770	0.109	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.7860	0.000	1	108.7860	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2450	0.000	1	108.2450	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3013	0.139	4	109.0429	0.579	10	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|I<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.6720	0.000	1	109.0429	0.579	10	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.7417	0.362	4	109.0429	0.579	10	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|O<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5850	0.000	1	109.0429	0.579	10	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]B)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|B<3>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]B){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.4950	0.000	1	109.4950	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2630	0.000	1	108.1760	0.028	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|C<4>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9820	0.000	1	108.1760	0.028	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2830	0.000	1	108.1760	0.028	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,6|C<3>}	108.5225	0.346	4	108.5460	0.093	5	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<3>,6|C<3>}	108.6400	0.000	1	108.5460	0.093	5	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]H){5|C<3>}	108.5876	0.413	5	108.5876	0.170	5	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){7|C<3>}	108.0550	0.000	1	108.0550	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){5|C<3>}	108.4470	0.000	1	108.7280	0.158	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	109.0090	0.000	1	108.7280	0.158	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6707	0.236	3	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4050	0.081	2	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3915	0.302	2	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8772	1.088	5	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.8760	0.661	9	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5120	0.000	1	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4110	0.000	1	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Si<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|Si<4>,1|H<1>,3|C<3>}	108.5820	0.000	1	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7217	0.370	17	108.7231	0.289	41	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O){1|C<2>,4|C<3>}	108.0930	0.000	1	107.9645	0.033	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O){5|C<3>}	107.8360	0.000	1	107.9645	0.033	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]O){1|H<1>,4|C<3>}	107.6260	0.076	2	107.6260	0.006	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]O[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]O[6a]O){1|C<4>,3|C<3>}	107.8003	0.369	3	107.8003	0.136	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){6|C<3>}	108.0960	0.000	1	108.0960	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|Si<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0750	0.000	1	108.2315	0.049	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|Si<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.3880	0.000	1	108.2315	0.049	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[5,6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[5,6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6630	0.000	1	107.6630	0.000	1	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHHN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHHN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7013	0.248	3	108.7013	0.062	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CIrNN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CIrNN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6883	0.644	3	107.6883	0.414	3	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6025	0.114	2	108.6025	0.013	2	108.5552	0.207	358	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]2){1|O<1>,6|C<3>}	107.1625	0.022	2	107.1625	0.000	2	107.1625	0.000	2	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	108.4640	0.160	2	108.4173	0.019	3	108.4173	0.019	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	108.3240	0.000	1	108.4173	0.019	3	108.4173	0.019	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	108.1316	0.709	5	108.1182	0.329	9	108.1182	0.329	9	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.1015	0.453	4	108.1182	0.329	9	108.1182	0.329	9	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH){6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	106.9030	0.000	1	106.9030	0.000	1	106.9030	0.000	1	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Zr)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Zr){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H){1|Zr<12>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H){1|Zr<12>,2|C<4>,2|H<1>,3|C<3>}	108.1310	0.000	1	107.9140	0.053	3	107.8240	0.067	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Zr)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Zr){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H){1|Zr<9>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H){1|Zr<9>,2|C<4>,2|H<1>,3|C<3>}	107.8055	0.186	2	107.9140	0.053	3	107.8240	0.067	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]N[5]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]N[5]H){2|H<1>,4|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	107.5540	0.000	1	107.5540	0.000	1	107.8240	0.067	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]C){1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6]){1|O<2>,4|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	107.2305	0.682	2	107.2305	0.466	2	107.8473	1.216	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H){1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6]){1|H<1>,1|O<2>,2|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	109.3750	0.000	1	108.4640	1.660	2	107.8473	1.216	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C[6]){1|H<1>,1|O<2>,2|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	107.5530	0.000	1	108.4640	1.660	2	107.8473	1.216	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6]H){4|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	108.2880	0.000	1	108.2880	0.000	1	108.2880	0.000	1	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.2030	0.000	1	106.2030	0.000	1	106.9296	0.080	14	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2S){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.0170	0.000	1	107.0170	0.000	1	106.9296	0.080	14	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2Se)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2Se){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.1890	0.000	1	107.1890	0.000	1	106.9296	0.080	14	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.8845	0.097	4	106.8845	0.009	4	106.9296	0.080	14	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]S){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.9220	0.069	2	106.9220	0.005	2	106.9296	0.080	14	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]Se)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]Se){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.1855	0.282	2	107.1855	0.080	2	106.9296	0.080	14	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.9507	0.302	3	106.9507	0.091	3	106.9296	0.080	14	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	103.9120	0.000	1	103.9120	0.000	1	104.9237	0.838	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.1650	0.000	1	105.1650	0.000	1	104.9237	0.838	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.6940	0.000	1	105.6940	0.000	1	104.9237	0.838	3	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.1190	0.000	1	106.9950	0.576	3	107.2317	0.346	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.4330	0.007	2	106.9950	0.576	3	107.2317	0.346	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.4093	0.459	4	107.4093	0.210	4	107.2317	0.346	7	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.3270	0.000	1	107.3270	0.000	1	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.8540	0.000	1	107.8540	0.000	1	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6650	0.000	1	107.6650	0.000	1	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O){1|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.9940	0.000	1	105.9940	0.000	1	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.1750	0.000	1	107.1750	0.000	1	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6,6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.8120	0.000	1	107.8120	0.000	1	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.4160	0.000	1	107.7158	0.209	17	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.3725	0.653	2	107.7158	0.209	17	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.9980	0.000	1	107.7158	0.209	17	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2020	0.182	3	107.7158	0.209	17	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9670	0.000	1	107.7158	0.209	17	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.7395	0.229	4	107.7158	0.209	17	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.4958	0.328	5	107.7158	0.209	17	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,5|C<3>}	105.7370	0.000	1	105.7370	0.000	1	107.5305	0.429	24	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]2N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]2N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.8763	0.197	3	105.8763	0.039	3	105.8135	0.042	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.6250	0.000	1	105.6250	0.000	1	105.8135	0.042	4	108.3356	0.524	491	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	6:3:3:	3:3:3:	3:3:3:	B[5x3,5x5,20x6]-6:C[5a,6a]-3:C[5a,6a]-3:	N[5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a,6a]C[5a,6a]C[6a])2{1|C<6>,4|B<6>,4|C<3>,7|H<1>}	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<6>,2|H<1>,3|C<3>,4|B<6>}	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<6>,2|H<1>,3|C<3>,4|B<6>}	106.8295	1.681	2	106.8295	2.825	2	106.8295	2.825	2	106.8295	2.825	2	108.4463	0.518	1433	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5,6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5,6a])(N[5a]C[5a]H){1|H<1>,1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.1680	0.000	1	106.1680	0.000	1	106.1680	0.000	1	106.1680	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.1990	0.234	3	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.0370	0.000	1	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|I<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7540	0.000	1	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.0405	0.190	2	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|S<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.2265	0.483	2	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.5684	0.235	8	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.3512	0.377	22	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.0100	0.000	1	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.1173	0.127	3	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.4170	0.000	1	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){2|Cl<1>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7540	0.283	2	106.2931	0.130	46	106.2931	0.130	46	106.2931	0.130	46	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){1|C<3>,1|N<2>}	106.3800	0.000	1	106.3800	0.000	1	106.4480	0.009	2	106.4480	0.009	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){1|C<3>,1|N<2>}	106.5160	0.000	1	106.5160	0.000	1	106.4480	0.009	2	106.4480	0.009	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]C[5a,6]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<2>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	108.4470	0.000	1	108.4470	0.000	1	108.4470	0.000	1	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	108.4160	0.000	1	108.4160	0.000	1	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	108.8580	0.000	1	108.3874	0.375	5	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	107.9590	0.181	3	108.3874	0.375	5	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	109.2020	0.000	1	108.3874	0.375	5	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	108.6120	0.016	2	108.4256	0.033	11	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	108.3842	0.176	9	108.4256	0.033	11	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	108.8280	0.000	1	108.8280	0.000	1	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	107.7625	0.292	4	107.9866	0.144	7	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	108.4380	0.000	1	107.9866	0.144	7	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	108.4360	0.000	1	107.9866	0.144	7	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	107.9820	0.000	1	107.9866	0.144	7	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	108.1075	0.377	2	108.1075	0.142	2	108.2957	0.158	27	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	109.9890	0.000	1	110.4610	0.446	2	110.4610	0.446	2	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	110.9330	0.000	1	110.4610	0.446	2	110.4610	0.446	2	108.4451	0.458	30	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC){1|C<3>,1|N<2>}	108.3930	0.040	2	108.3930	0.002	2	108.3930	0.002	2	108.3930	0.002	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N){1|C<3>,1|N<2>}	108.9500	0.000	1	108.9500	0.000	1	108.9500	0.000	1	108.8590	0.178	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	108.5350	0.068	2	108.5350	0.005	2	108.8287	0.261	3	108.8590	0.178	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	109.4160	0.000	1	109.4160	0.000	1	108.8287	0.261	3	108.8590	0.178	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){1|C<3>,1|N<2>}	109.9195	0.132	2	109.9195	0.017	2	109.9195	0.017	2	109.4120	0.781	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|N<2>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3){1|C<3>,1|N<2>}	108.3970	0.000	1	108.3970	0.000	1	108.3970	0.000	1	109.4120	0.781	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.1306	0.655	5	106.1306	0.429	5	106.1870	0.300	7	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.3280	0.168	2	106.3280	0.028	2	106.1870	0.300	7	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	105.7040	0.000	1	106.3550	0.607	3	106.3550	0.607	3	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.6805	0.760	2	106.3550	0.607	3	106.3550	0.607	3	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:Br-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(Br){1|C<3>,1|N<3>}	105.1840	0.000	1	105.1840	0.000	1	105.1840	0.000	1	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.5130	0.000	1	106.5130	0.000	1	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	105.8790	0.000	1	105.8790	0.000	1	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	107.1735	0.614	2	107.1735	0.378	2	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.4820	0.000	1	106.4820	0.000	1	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){2|Cl<1>,1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.0117	0.088	3	106.0117	0.008	3	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|F<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,1|H<1>,2|F<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.4275	0.579	2	106.4275	0.335	2	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.3343	1.130	6	107.0250	1.094	24	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|F<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	109.0910	0.000	1	107.0250	1.094	24	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	107.1445	0.576	2	107.0250	1.094	24	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	107.0091	0.735	14	107.0250	1.094	24	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	109.0880	0.000	1	107.0250	1.094	24	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.9070	0.263	4	106.9070	0.069	4	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.4250	0.000	1	106.4250	0.000	1	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O)(N[5a]C[5a]H){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	106.8695	0.216	2	106.8695	0.047	2	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.6300	0.000	1	106.6300	0.000	1	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.9710	0.000	1	105.9710	0.000	1	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.1560	0.000	1	106.1560	0.000	1	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.2353	0.609	9	106.2353	0.371	9	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<1>,1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	106.4990	0.000	1	106.2846	0.223	70	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	106.2815	0.475	69	106.2846	0.223	70	106.4659	0.477	123	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	110.0465	0.088	2	110.0465	0.008	2	109.9692	0.095	9	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	109.6635	0.255	2	109.9471	0.123	7	109.9692	0.095	9	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	110.0680	0.470	3	109.9471	0.123	7	109.9692	0.095	9	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	110.0150	0.000	1	109.9471	0.123	7	109.9692	0.095	9	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Si<4>,1|C<3>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	110.0840	0.000	1	109.9471	0.123	7	109.9692	0.095	9	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	115.8160	0.000	1	115.8160	0.000	1	116.2060	0.225	3	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	116.4010	0.471	2	116.4010	0.222	2	116.2060	0.225	3	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	106.5680	0.000	1	106.5680	0.000	1	106.5680	0.000	1	106.8556	2.996	147	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	108.4813	1.001	3	107.3172	1.504	9	107.3172	1.504	9	107.0882	0.789	24	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	106.7352	0.886	6	107.3172	1.504	9	107.3172	1.504	9	107.0882	0.789	24	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SBr)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SBr){2|C<3>}	108.8400	0.000	1	108.8400	0.000	1	106.9508	0.382	15	107.0882	0.789	24	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	107.3010	0.000	1	106.8283	0.125	13	106.9508	0.382	15	107.0882	0.789	24	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	106.9040	0.000	1	106.8283	0.125	13	106.9508	0.382	15	107.0882	0.789	24	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	106.7785	0.352	11	106.8283	0.125	13	106.9508	0.382	15	107.0882	0.789	24	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	106.6540	0.000	1	106.6540	0.000	1	106.9508	0.382	15	107.0882	0.789	24	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]H){1|C<4>,1|O<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	106.9690	0.000	1	106.9690	0.000	1	106.9690	0.000	1	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	106.7722	0.504	4	106.7554	1.037	17	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	106.6343	0.320	3	106.7554	1.037	17	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|S<4>,4|C<3>}	108.2360	1.370	2	106.7554	1.037	17	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	106.9510	0.000	1	106.7554	1.037	17	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.3467	1.163	7	106.7554	1.037	17	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.3400	0.000	1	107.3400	0.000	1	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.9988	0.191	4	107.6119	0.221	10	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.9430	0.000	1	107.6119	0.221	10	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|O<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	107.7555	0.125	2	107.6119	0.221	10	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|O<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.2233	0.401	3	107.6119	0.221	10	107.0822	0.862	28	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|H<1>,4|C<3>}	105.6130	0.000	1	105.6130	0.000	1	105.6130	0.000	1	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){2|H<1>,4|C<3>}	107.4240	0.000	1	107.4240	0.000	1	107.4240	0.000	1	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.0373	0.315	3	107.0373	0.099	3	106.9640	0.123	23	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.7520	0.291	9	106.9531	0.131	20	106.9640	0.123	23	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.1175	0.338	11	106.9531	0.131	20	106.9640	0.123	23	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH){2|C<3>}	107.2425	0.227	2	107.2425	0.052	2	107.0792	0.103	11	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN){2|C<3>}	107.5910	0.000	1	107.5910	0.000	1	107.0792	0.103	11	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	106.7423	0.159	3	106.7423	0.025	3	107.0792	0.103	11	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C){2|C<3>}	107.3050	0.000	1	107.3050	0.000	1	107.0792	0.103	11	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O){2|C<3>}	107.0658	0.270	4	107.0658	0.073	4	107.0792	0.103	11	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	106.1230	0.000	1	106.1230	0.000	1	106.1809	0.120	9	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|F<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){2|C<3>,2|F<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	106.3664	0.062	5	106.3664	0.004	5	106.1809	0.120	9	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|S<2>}	105.3590	0.000	1	105.8910	0.259	3	106.1809	0.120	9	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	106.3740	0.000	1	105.8910	0.259	3	106.1809	0.120	9	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|H<1>,4|C<3>}	105.9400	0.000	1	105.8910	0.259	3	106.1809	0.120	9	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|H<1>,4|C<3>}	104.7480	0.000	1	104.7480	0.000	1	104.7480	0.000	1	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|C<2>,1|H<1>,3|C<3>}	106.9860	0.000	1	106.9860	0.000	1	106.7615	0.343	6	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,1|N<3>,4|C<3>}	106.1370	0.000	1	106.7166	0.413	5	106.7615	0.343	6	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|N<3>,2|H<1>,3|C<3>}	106.8615	0.641	4	106.7166	0.413	5	106.7615	0.343	6	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.2465	0.404	2	108.2465	0.163	2	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.2380	0.000	1	107.2380	0.000	1	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	107.3400	0.000	1	107.3400	0.000	1	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|F<1>,4|C<3>}	106.6630	0.000	1	106.6630	0.000	1	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.9507	0.327	3	106.9507	0.107	3	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Br<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.1670	0.000	1	107.1670	0.000	1	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|O<2>,4|C<3>}	107.5870	0.099	2	107.5320	0.026	4	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|O<2>,4|C<3>}	107.6450	0.000	1	107.5320	0.026	4	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|O<2>,4|C<3>}	107.3090	0.000	1	107.5320	0.026	4	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.3560	0.000	1	107.2109	0.156	47	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,4|C<3>}	107.3110	0.000	1	107.2109	0.156	47	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	106.1360	0.000	1	107.2109	0.156	47	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.2460	0.000	1	107.2109	0.156	47	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.2207	0.384	41	107.2109	0.156	47	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|O<2>,4|C<3>}	107.4070	0.000	2	107.2109	0.156	47	107.2465	0.180	60	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC){2|C<3>}	106.2993	0.346	3	106.2993	0.120	3	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	106.3165	0.546	13	106.3439	0.286	14	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	106.7010	0.000	1	106.3439	0.286	14	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN){2|C<3>}	106.1229	0.403	7	106.1229	0.163	7	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H){2|C<3>}	107.1920	0.139	2	107.1920	0.019	2	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	106.7803	0.095	3	106.7803	0.009	3	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCdC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCdC){2|C<3>}	106.9240	0.000	1	106.9240	0.000	1	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCoC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCoC){2|C<3>}	107.3620	0.000	1	107.3620	0.000	1	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NMgC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NMgC){2|C<3>}	107.1730	0.000	1	107.1730	0.000	1	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NNiC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NNiC){2|C<3>}	107.3890	0.000	1	107.3890	0.000	1	106.4893	0.306	33	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2){1|H<1>,1|N<3>,1|S<1>,3|C<3>}	105.6550	0.528	3	105.5158	0.153	6	105.5158	0.153	6	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2){1|N<3>,2|H<1>,3|C<3>}	105.3767	0.212	3	105.5158	0.153	6	105.5158	0.153	6	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[6]C[6]2){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	106.6630	0.000	1	106.6630	0.000	1	106.6630	0.000	1	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO){2|C<3>}	105.6630	0.000	2	105.7015	0.003	4	105.7015	0.003	4	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO){2|C<3>}	105.7400	0.051	2	105.7015	0.003	4	105.7015	0.003	4	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]H){1|C<4>,5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.8120	0.000	1	107.8120	0.000	1	107.2160	0.710	2	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	106.6200	0.000	1	106.6200	0.000	1	107.2160	0.710	2	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]C[5a]H){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.9210	0.000	1	107.9210	0.000	1	107.9210	0.000	1	106.8678	0.510	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]H){1|C<4>,2|C<3>,2|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3){2|C<3>}	105.5450	0.011	2	105.5450	0.000	2	105.5450	0.000	2	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe){2|C<3>,2|C<4>,2|H<1>}	107.0780	0.000	1	107.0780	0.000	1	107.0780	0.000	1	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	108.5200	0.402	2	108.5200	0.161	2	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	107.7720	0.000	1	107.7720	0.000	1	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	107.6335	0.930	17	107.6841	0.889	19	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	108.1140	1.325	2	107.6841	0.889	19	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO){2|C<3>}	107.6075	0.120	2	107.6075	0.014	2	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	107.3431	0.979	32	107.3498	0.930	33	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	107.5620	0.000	1	107.3498	0.930	33	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	106.7910	0.076	3	106.9964	0.088	5	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	107.3045	0.159	2	106.9964	0.088	5	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3){2|C<3>}	106.8500	0.000	1	106.8500	0.000	1	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	107.4077	0.245	3	107.7469	0.573	7	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	108.1507	1.106	3	107.7469	0.573	7	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	107.5530	0.000	1	107.7469	0.573	7	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	107.3967	1.023	31	107.3967	1.046	31	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	106.9506	0.343	7	106.9506	0.118	7	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS){2|C<3>}	106.7490	0.000	1	106.7490	0.000	1	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	107.6413	0.388	3	107.6413	0.151	3	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]2H){2|C<3>}	106.4840	0.000	1	106.4840	0.000	1	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]HH){2|C<3>}	107.2383	0.663	4	107.2383	0.439	4	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH){2|C<3>}	107.1950	0.000	1	107.1950	0.000	1	107.4143	0.792	118	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[3]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[3]C[3]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[3]C[3]2H){2|C<3>,4|H<1>}	106.8010	0.000	1	106.8010	0.000	1	106.8010	0.000	1	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[4]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[4]C[4]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[4]C[4]2H){1|C<4>,2|H<1>,4|C<3>}	107.8043	0.052	3	107.8043	0.003	3	107.8043	0.003	3	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2O){2|C<3>,2|C<4>,4|H<1>}	106.9730	0.000	1	106.9730	0.000	1	106.9730	0.000	1	107.3828	0.806	126	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(H){1|C<4>,3|C<3>}	109.4650	0.000	1	109.4650	0.000	1	108.9346	0.413	14	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	109.8730	0.000	1	108.8938	0.422	13	108.9346	0.413	14	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	109.6350	0.000	1	108.8938	0.422	13	108.9346	0.413	14	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	108.6304	0.212	7	108.8938	0.422	13	108.9346	0.413	14	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	108.9248	0.966	4	108.8938	0.422	13	108.9346	0.413	14	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.2460	0.000	1	109.2460	0.000	1	109.2460	0.000	1	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br){2|C<3>}	107.7870	0.000	1	107.7870	0.000	1	107.7870	0.000	1	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.3290	0.000	1	109.3290	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.3770	0.000	1	108.3770	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.6500	0.211	2	108.6500	0.044	2	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.1420	0.000	1	107.1420	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.1277	0.276	3	109.1277	0.076	3	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	108.7450	0.000	1	108.7450	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.6730	0.000	1	108.8470	0.159	5	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.8905	0.447	4	108.8470	0.159	5	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.9390	0.000	1	108.9390	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.2855	0.326	2	108.2855	0.106	2	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|Br<1>,1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.8620	0.000	1	109.8620	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.1400	0.502	5	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|F<1>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.2640	0.000	1	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.6040	0.000	1	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	107.9855	0.213	2	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.2251	0.348	11	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.0065	0.145	2	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.9465	0.491	308	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.0086	0.425	8	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.3730	0.389	2	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.7166	0.352	5	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.4120	0.027	2	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.9160	0.000	1	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.9780	0.000	1	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|F<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.7510	0.000	1	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.3785	0.088	2	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.4130	0.000	1	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.5067	0.455	130	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.8960	0.000	1	109.1061	0.290	484	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	109.0330	0.000	1	109.2502	0.031	4	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	109.3227	0.122	3	109.2502	0.031	4	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	109.2540	0.000	1	109.2373	0.012	4	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	109.2780	0.000	1	109.2373	0.012	4	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	109.0830	0.000	1	109.2373	0.012	4	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	109.3340	0.000	1	109.2373	0.012	4	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|F<1>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	109.3380	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<2>,1|C<4>,1|N<3>,2|C<3>}	109.2890	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	109.2215	0.366	2	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	109.0200	0.278	3	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	109.2576	0.526	10	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	109.2247	0.077	3	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	109.1215	0.531	10	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	108.8310	0.072	2	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	108.9676	0.374	7	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	109.1320	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	109.1008	0.300	10	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	109.2003	0.159	3	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|S<2>,4|C<3>}	109.1230	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<3>,3|C<4>}	108.3290	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	109.0130	0.417	4	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	109.1073	0.703	10	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	108.6410	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,3|C<3>}	109.6190	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	109.3320	0.426	3	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	109.5680	0.215	5	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<3>,2|N<3>}	109.9020	0.000	1	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){4|C<3>}	109.2900	0.642	9	109.1680	0.222	89	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<2>,1|N<3>,2|C<3>}	108.2710	0.000	1	109.2047	0.469	15	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	109.2580	0.000	1	109.2047	0.469	15	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	109.2706	0.296	9	109.2047	0.469	15	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	109.6370	1.973	2	109.2047	0.469	15	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){4|C<3>}	108.9160	0.721	2	109.2047	0.469	15	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	108.9830	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	108.8820	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	108.9890	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	108.5680	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	109.0270	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	109.0501	0.527	9	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	109.0010	0.286	8	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|O<2>,3|C<3>}	109.2450	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	108.8435	0.263	6	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	108.7618	0.329	5	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	108.8030	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	109.2780	0.000	1	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	109.3938	0.110	5	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){4|C<3>}	109.0545	0.180	2	109.0042	0.125	43	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	109.2790	0.000	1	109.4496	0.134	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,1|O<2>,2|C<3>}	109.1570	0.000	1	109.4496	0.134	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	109.5036	0.423	17	109.4496	0.134	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){4|C<3>}	109.3926	0.247	8	109.4496	0.134	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|B<3>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.0750	0.356	2	108.9621	0.131	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.5930	0.000	1	108.9621	0.131	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.8600	0.000	1	108.9621	0.131	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.8514	0.287	5	108.9621	0.131	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.9090	0.140	2	108.9621	0.131	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.9477	0.385	12	108.9621	0.131	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.2318	0.502	4	108.9621	0.131	27	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.4127	0.236	4	109.4127	0.056	4	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|P<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.4010	0.000	1	109.4010	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.4294	0.347	7	109.4889	0.104	11	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.2260	0.000	1	109.4889	0.104	11	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|S<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.5860	0.000	1	109.4889	0.104	11	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.7800	0.219	2	109.4889	0.104	11	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Se<2>,1|C<2>,1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.6830	0.000	1	109.0880	0.180	3	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Se<2>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.2905	0.337	2	109.0880	0.180	3	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.4945	0.665	18	108.4945	0.443	18	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.2410	0.000	1	108.2410	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	107.6350	0.519	2	107.6350	0.269	2	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|S<2>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	108.6500	0.000	1	108.6500	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	107.6550	0.000	1	107.6550	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	107.3400	0.000	1	107.3400	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.4170	0.000	1	108.8170	0.261	3	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.6410	0.000	1	108.8170	0.261	3	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	109.3930	0.000	1	108.8170	0.261	3	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[5a]N[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[5a]N[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.8740	0.000	1	108.8740	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.6990	0.000	1	108.6990	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	107.8416	0.226	7	107.9430	0.126	8	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.6530	0.000	1	107.9430	0.126	8	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	107.7610	0.000	1	107.7610	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.4840	0.000	1	108.4840	0.000	1	109.0768	0.305	769	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|F<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<1>,2|F<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.6345	0.011	2	109.6345	0.000	2	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|F<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,2|F<1>}	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	109.6365	0.465	2	109.6365	0.216	2	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	110.1863	0.324	6	110.3413	0.132	24	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	110.2889	0.255	14	110.3413	0.132	24	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	110.4780	0.000	1	110.3413	0.132	24	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	110.8503	0.590	3	110.3413	0.132	24	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	109.8290	0.000	1	109.8290	0.000	1	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	110.5560	0.000	1	110.5560	0.000	1	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	110.6080	0.277	2	110.5562	0.022	6	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|S<2>,3|C<3>}	110.5302	0.091	4	110.5562	0.022	6	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	110.4130	0.267	3	110.3796	0.243	9	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	110.1230	0.000	1	110.3796	0.243	9	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|C<4>,3|C<3>}	110.4108	0.658	5	110.3796	0.243	9	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|S<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O){2|C<3>}	111.5150	0.000	1	111.5150	0.000	1	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	109.5545	0.716	2	109.5545	0.513	2	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	109.9050	0.218	3	109.9050	0.048	3	110.2786	0.230	51	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.5520	0.117	2	108.5520	0.014	2	108.5277	0.009	3	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	108.4790	0.000	1	108.4790	0.000	1	108.5277	0.009	3	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	111.4631	0.517	7	111.4631	0.267	7	111.0340	0.727	11	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	110.0100	1.351	2	110.0100	1.824	2	111.0340	0.727	11	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<2>,3|C<3>}	110.5560	0.000	2	110.5560	0.000	2	111.0340	0.727	11	109.1687	0.436	850	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,4|C<3>}	108.7380	0.000	1	108.7380	0.000	1	107.3255	1.564	4	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.8547	1.008	3	106.8547	1.016	3	107.3255	1.564	4	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){6|C<3>}	106.9050	0.403	2	106.9050	0.162	2	106.9050	0.162	2	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|O<2>,5|C<3>}	107.1460	0.000	1	107.8820	1.083	2	107.8820	1.083	2	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|O<2>,5|C<3>}	108.6180	0.000	1	107.8820	1.083	2	107.8820	1.083	2	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NC){2|C<3>}	110.4060	0.000	1	110.4060	0.000	1	110.8590	0.410	2	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS){2|C<3>}	111.3120	0.000	1	111.3120	0.000	1	110.8590	0.410	2	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<2>,1|N<3>,3|C<3>}	106.7420	0.000	1	107.1673	0.136	3	107.1673	0.136	3	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<3>,4|C<3>}	107.3800	0.000	2	107.1673	0.136	3	107.1673	0.136	3	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	108.8140	0.000	1	108.8140	0.000	1	109.2193	0.227	4	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	109.9080	0.000	1	109.9080	0.000	1	109.2193	0.227	4	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6]){2|C<3>}	109.1170	0.000	1	109.1170	0.000	1	109.2193	0.227	4	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a]){2|C<3>}	109.0380	0.000	1	109.0380	0.000	1	109.2193	0.227	4	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Se-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Se)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Se)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Se<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC){2|C<3>}	109.1640	0.000	1	109.1640	0.000	1	109.1640	0.000	1	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	107.1210	0.000	1	107.1210	0.000	1	106.6331	3.050	20	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){6|C<3>}	107.2970	0.000	1	107.2970	0.000	1	106.6331	3.050	20	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.5691	1.834	18	106.5691	3.364	18	106.6331	3.050	20	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<2>,1|S<2>,4|C<3>}	106.3560	0.000	1	106.3560	0.000	1	106.3560	0.000	1	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.8740	0.000	1	106.8740	0.000	1	106.8740	0.000	1	107.3507	3.069	40	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	108.5200	0.000	1	108.5200	0.000	1	108.4120	0.023	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a]){2|C<3>}	108.3040	0.000	1	108.3040	0.000	1	108.4120	0.023	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]2)(H){1|C<4>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	109.2066	0.407	8	109.2066	0.166	8	109.2066	0.166	8	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6]C[6]O[6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6]C[6]O[6]){1|B<4>,1|H<1>,3|C<3>}	108.0860	0.211	2	108.0860	0.044	2	108.0860	0.044	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,5|C<3>}	109.0290	0.000	1	108.7150	0.197	2	108.7150	0.197	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<4>,3|C<3>}	108.4010	0.000	1	108.7150	0.197	2	108.7150	0.197	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|B<4>,5|C<3>}	109.5800	0.000	1	109.5800	0.000	1	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	108.8720	0.253	2	108.8720	0.064	2	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	109.6620	0.000	1	109.1813	0.204	4	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|H<1>,4|C<3>}	109.0210	0.389	3	109.1813	0.204	4	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	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>}	109.1030	0.000	1	109.9623	0.604	3	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	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<3>,4|C<3>}	110.6160	0.000	1	109.9623	0.604	3	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	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>}	110.1680	0.000	1	109.9623	0.604	3	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,4|C<3>}	110.0845	0.104	2	110.0845	0.011	2	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	109.1640	0.283	2	109.1640	0.080	2	109.4595	0.362	14	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H){6|C<3>}	109.6930	0.000	1	109.6930	0.000	1	109.6930	0.000	1	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a]){4|C<3>}	110.3140	0.000	1	110.3140	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	109.0290	0.000	1	109.0290	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	109.2890	0.000	1	109.2890	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	109.3480	0.000	1	109.3480	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	109.7176	0.332	7	109.6466	0.500	12	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	109.5472	1.090	5	109.6466	0.500	12	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	109.5690	0.000	1	109.5690	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	109.2880	0.000	1	109.2936	0.103	5	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	109.2950	0.371	4	109.2936	0.103	5	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O){2|C<3>}	108.4355	0.227	2	108.4355	0.052	2	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	109.2645	0.120	2	109.4292	0.041	6	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	109.5115	0.190	4	109.4292	0.041	6	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	108.1000	0.000	1	108.1000	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	109.6060	0.078	2	109.6060	0.006	2	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O){2|C<3>}	109.4000	0.028	2	109.4000	0.001	2	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	109.1289	0.437	22	109.2010	0.188	27	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	109.5182	0.255	5	109.2010	0.188	27	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CPdN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CPdN){2|C<3>}	109.3180	0.000	1	109.3180	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO){4|C<3>}	108.7690	0.458	2	108.7690	0.210	2	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN){4|C<3>}	109.1950	0.000	1	109.1950	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	109.1244	0.581	5	109.1244	0.338	5	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	108.7790	0.000	1	108.7790	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	109.3153	0.555	3	109.3153	0.308	3	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	109.3100	0.000	1	109.3100	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	108.8220	0.000	1	108.8220	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5]){2|C<3>}	109.4515	0.183	4	109.4515	0.034	4	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	109.3420	0.000	1	109.3420	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	109.2587	0.966	4	109.2587	0.934	4	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	108.9270	0.323	7	108.9270	0.104	7	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O){2|C<3>}	108.9533	0.120	3	108.9533	0.014	3	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	108.8130	0.000	1	108.7885	0.194	14	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	108.7866	0.459	13	108.7885	0.194	14	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,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>}	108.4703	0.339	3	108.4703	0.115	3	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS){2|C<3>}	109.6410	0.000	1	109.6410	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	110.1850	0.000	1	110.1850	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	108.6930	0.624	8	108.6930	0.390	8	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	108.7780	0.000	1	108.7780	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	108.7920	0.000	1	108.7920	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	109.0520	0.000	1	109.0520	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O){2|C<3>}	108.5930	0.000	1	108.5930	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|O<1>,1|S<4>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<4>,1|S<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO){2|C<3>}	109.2870	0.000	1	109.2870	0.000	1	109.1418	0.303	128	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|N<3>,2|C<4>,3|C<3>}	108.5980	0.281	2	108.7277	0.090	3	109.2855	0.361	11	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|C<4>,1|O<2>,4|C<3>}	108.9870	0.000	1	108.7277	0.090	3	109.2855	0.361	11	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<3>,2|H<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	108.7730	0.000	1	108.7730	0.000	1	109.2855	0.361	11	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	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>}	110.1895	0.005	2	109.7720	0.250	5	109.2855	0.361	11	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	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>}	109.2800	0.382	2	109.7720	0.250	5	109.2855	0.361	11	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	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>}	109.9210	0.000	1	109.7720	0.250	5	109.2855	0.361	11	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|Ru<6>,1|O<1>,4|C<3>}	109.1620	0.147	2	109.1620	0.022	2	109.2855	0.361	11	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2){1|N<3>,3|C<3>}	108.7775	0.095	2	108.7775	0.009	2	108.7775	0.009	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]N[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|S<4>,2|H<1>,3|C<3>}	108.8610	0.000	1	108.8610	0.000	1	108.8610	0.000	1	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.7660	0.132	2	109.7660	0.017	2	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,6|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.0505	0.503	2	109.0505	0.253	2	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]N[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	109.8430	0.000	1	110.1090	0.142	2	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]N[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	110.3750	0.000	1	110.1090	0.142	2	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|Br<1>,1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.9430	0.000	1	109.9430	0.000	1	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|Cl<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.3690	0.000	1	109.3690	0.000	1	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.7330	0.000	1	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	108.7422	0.287	5	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	108.7936	0.435	8	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|C<4>,4|C<3>}	109.6110	0.000	1	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.3947	0.307	12	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.2890	0.000	1	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	110.0260	0.000	1	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	110.1600	0.000	1	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	110.0242	0.379	12	109.4263	0.370	42	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	109.5050	0.000	1	109.6337	0.020	4	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,6|C<3>}	109.7500	0.074	2	109.6337	0.020	4	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|C<4>,3|H<1>,4|C<3>}	109.5300	0.000	1	109.6337	0.020	4	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.7520	0.347	8	109.7520	0.120	8	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	109.2825	0.118	2	109.5853	0.282	3	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	110.1910	0.000	1	109.5853	0.282	3	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.8353	1.183	3	108.8353	1.400	3	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	110.2360	0.000	1	110.0356	2.468	5	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.9855	1.809	4	110.0356	2.468	5	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	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>}	110.2248	0.499	4	110.1378	0.225	5	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	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>}	109.7900	0.000	1	110.1378	0.225	5	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	110.1730	0.000	1	110.1730	0.000	1	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|S<4>,2|C<3>,2|H<1>}	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>}	110.9060	0.000	1	110.9060	0.000	1	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.3615	1.077	2	109.3615	1.160	2	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	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>}	110.5690	0.000	1	110.5690	0.000	1	109.5918	0.510	83	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS){2|C<3>}	108.6850	0.000	1	108.6850	0.000	1	108.8670	0.961	5	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH){4|C<3>}	107.9940	0.652	2	107.9940	0.425	2	108.8670	0.961	5	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN){2|C<3>}	109.8310	0.058	2	109.8310	0.003	2	108.8670	0.961	5	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(N[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	107.6025	0.070	2	107.6025	0.005	2	107.7047	0.034	3	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)(N[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H){1|H<1>,1|I<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|I<1>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	107.9090	0.000	1	107.9090	0.000	1	107.7047	0.034	3	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2){2|C<3>}	109.0690	0.488	6	109.0690	0.238	6	109.0690	0.238	6	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO){2|C<3>}	107.7040	0.000	1	107.7040	0.000	1	107.7040	0.000	1	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	109.0380	0.014	2	109.0380	0.000	2	109.0380	0.000	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	107.1370	0.000	1	107.6203	0.447	3	107.6203	0.447	3	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	107.8620	0.737	2	107.6203	0.447	3	107.6203	0.447	3	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]H){1|O<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	108.1115	0.561	2	108.1115	0.314	2	108.1115	0.314	2	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a]H)(N[5a]C[5a]H){1|O<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	108.0090	0.000	1	108.0090	0.000	1	108.0090	0.000	1	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6,6a]C[6,6a]C[6,6])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a,6a](C[6,6a]C[6,6a]C[6,6])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.4940	0.000	1	109.4940	0.000	1	109.4940	0.000	1	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	108.4830	0.000	1	108.6057	0.012	3	108.6057	0.012	3	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	108.6670	0.023	2	108.6057	0.012	3	108.6057	0.012	3	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.5895	0.241	2	109.5895	0.058	2	109.4177	0.330	8	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	110.0320	0.240	2	110.0320	0.058	2	109.4177	0.330	8	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.2640	0.000	1	109.2640	0.000	1	109.4177	0.330	8	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.9450	0.586	3	108.9450	0.344	3	109.4177	0.330	8	109.2263	0.486	289	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	109.8763	0.273	3	109.8763	0.074	3	109.8763	0.074	3	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]H){1|C<4>,2|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	110.9143	0.100	3	110.9143	0.010	3	110.9143	0.010	3	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	109.7800	0.000	1	109.7800	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	109.2770	0.000	1	109.2770	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	109.6880	0.000	1	110.0970	0.335	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	110.5060	0.000	1	110.0970	0.335	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	109.5380	0.000	1	109.5380	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|Br<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	108.6230	0.000	1	108.6230	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	108.6290	0.000	1	108.6290	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	110.5510	0.000	1	110.5510	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){4|C<3>}	110.2860	0.269	2	110.2860	0.072	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|Cl<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	108.6700	0.000	1	108.6700	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|F<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	108.7010	0.000	1	108.7010	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|F<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	108.7950	0.000	1	108.7950	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	110.0540	1.356	2	110.2263	1.009	3	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	110.5710	0.000	1	110.2263	1.009	3	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	109.2562	0.572	5	109.2562	0.327	5	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	109.7970	0.000	1	109.6620	0.232	14	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	109.5072	0.385	10	109.6620	0.232	14	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	109.5350	0.000	1	109.6620	0.232	14	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	110.4320	0.467	2	109.6620	0.232	14	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN){2|C<3>}	108.6720	0.000	1	108.6720	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO){2|C<3>}	109.2240	0.000	1	109.2240	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	110.4220	0.000	1	110.4220	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN){2|C<3>}	108.9220	0.000	1	108.9220	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H){2|C<3>}	109.1230	0.378	8	109.1230	0.143	8	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH){2|C<3>}	109.7260	0.000	1	109.7260	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	109.6437	0.522	3	109.3578	0.290	5	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	108.9290	0.065	2	109.3578	0.290	5	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2O){2|C<3>}	110.0675	0.144	2	110.0675	0.021	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	109.5012	0.423	6	109.5012	0.179	6	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CO){2|C<3>}	109.4610	0.000	1	109.4610	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	109.7580	0.000	1	109.7580	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN){2|C<3>}	108.8903	0.165	3	108.8903	0.027	3	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	109.5865	0.202	2	109.8319	0.250	29	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	109.6913	0.498	19	109.8319	0.250	29	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	110.2272	0.328	8	109.8319	0.250	29	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH){2|C<3>}	109.0435	0.169	2	109.0435	0.029	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	110.2110	0.000	1	110.2110	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<4>,2|C<3>}	109.7455	0.049	2	109.7455	0.002	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]2H){1|C<4>,4|C<3>}	109.8430	0.000	1	109.8430	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	109.9090	0.000	1	110.0087	0.296	4	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	109.2820	0.000	1	110.0087	0.296	4	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|N<3>,4|C<3>}	110.4220	0.089	2	110.0087	0.296	4	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H){1|N<3>,3|C<3>}	109.8470	0.629	2	109.8394	0.194	7	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H){4|C<3>}	109.8364	0.437	5	109.8394	0.194	7	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3){4|C<3>}	110.1720	0.272	2	110.1720	0.074	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	109.0260	0.000	1	109.0260	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC[6a]HH){4|C<3>}	110.1240	0.000	1	110.1240	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CH3){1|H<1>,2|C<3>,2|C<4>}	109.9230	0.000	1	109.9230	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO){4|C<3>}	109.6305	0.144	2	109.6305	0.021	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH){4|C<3>}	109.6440	0.000	1	109.6440	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CC[6a]2H){4|C<3>}	109.2835	0.817	2	109.2835	0.667	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){1|N<2>,3|C<3>}	110.6660	0.000	1	110.8000	0.036	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){4|C<3>}	110.9340	0.000	1	110.8000	0.036	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO){4|C<3>}	109.5400	0.348	2	109.5400	0.121	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	109.5000	0.000	1	109.5000	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	109.5235	0.100	2	109.4223	0.036	3	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	109.2200	0.000	1	109.4223	0.036	3	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C){2|C<3>}	109.8180	0.000	1	109.8180	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	110.1270	0.000	1	110.1270	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	109.9900	0.000	1	109.9900	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	110.4630	0.000	1	110.4630	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	109.8395	0.470	2	109.8395	0.221	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	110.4360	0.000	1	110.4360	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O){2|C<3>}	110.8440	0.000	1	110.8440	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	108.6790	0.365	2	108.6790	0.133	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	108.8203	0.382	4	108.8203	0.146	4	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	111.0970	0.000	1	111.0970	0.000	1	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){1|C<3>,1|N<2>}	109.9685	0.025	2	109.9685	0.001	2	109.6419	0.369	147	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[3]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[3]C[3]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[3]C[3]2H){2|C<3>,4|H<1>}	110.2260	0.000	1	110.2260	0.000	1	110.2260	0.000	1	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C){1|H<1>,1|N<2>,4|C<3>}	109.4860	0.000	1	109.3450	0.040	2	109.1233	0.167	3	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C){1|H<1>,1|O<1>,4|C<3>}	109.2040	0.000	1	109.3450	0.040	2	109.1233	0.167	3	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]H){1|C<4>,1|H<1>,5|C<3>}	108.6800	0.000	1	108.6800	0.000	1	109.1233	0.167	3	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]O[6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]O[6]H){1|C<4>,1|H<1>,4|C<3>}	108.6510	0.339	2	108.6510	0.115	2	108.6510	0.115	2	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3){2|C<3>}	108.6113	0.204	3	108.6113	0.041	3	108.6113	0.041	3	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2Cu)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2Cu){2|C<3>}	109.1493	0.264	3	109.1493	0.070	3	109.3167	0.161	7	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Ir)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Ir){2|C<3>}	109.3790	0.000	1	109.3790	0.000	1	109.3167	0.161	7	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2O){2|C<3>}	109.2240	0.000	1	109.2240	0.000	1	109.3167	0.161	7	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Rh)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Rh){2|C<3>}	109.5830	0.768	2	109.5830	0.590	2	109.3167	0.161	7	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO){2|C<3>}	109.0720	0.123	2	109.0720	0.015	2	108.5860	0.320	4	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO){2|C<3>}	108.1000	0.000	2	108.1000	0.000	2	108.5860	0.320	4	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){4|C<3>}	109.9340	0.000	1	109.9340	0.000	1	109.9340	0.000	1	109.5975	0.420	174	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5]C[5a]C[5]2)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5]C[5a]C[5]2)(N[5a]C[5a,6a]H){2|O<1>,8|C<3>}	108.8215	0.300	4	108.8215	0.090	4	108.8215	0.090	4	108.8215	0.090	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	4:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5]-4:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5]C[5,6a]N[5]H)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]C[5,6a]N[5]H)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){6|C<3>}	106.5870	0.000	1	106.5870	0.000	1	106.3815	0.084	2	106.3815	0.084	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	4:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5]-4:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5]N[5,6]C[5]C)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]N[5,6]C[5]C)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){2|C<4>,2|H<1>,3|C<3>}	106.1760	0.000	1	106.1760	0.000	1	106.3815	0.084	2	106.3815	0.084	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	4:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]H)	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,2|C<3>,5|C<4>}	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.7140	0.000	1	106.7140	0.000	1	106.7140	0.000	1	106.7140	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH){2|C<3>}	105.8350	0.000	1	105.8350	0.000	1	105.8350	0.000	1	105.8350	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.8215	0.186	2	108.8215	0.035	2	108.8215	0.035	2	109.4813	1.841	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(H){2|C<3>}	108.7720	0.000	1	108.7720	0.000	1	108.7720	0.000	1	109.4813	1.841	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H){2|C<3>}	111.5100	0.000	1	111.5100	0.000	1	111.5100	0.000	1	109.4813	1.841	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.8465	0.234	2	108.8465	0.055	2	108.8465	0.055	2	109.8547	3.077	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	111.8710	0.000	1	111.8710	0.000	1	111.8710	0.000	1	109.8547	3.077	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Si-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	109.6820	0.000	1	109.6820	0.000	1	109.6820	0.000	1	110.9667	2.144	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NC){1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]N){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	109.7160	0.000	1	109.7160	0.000	1	109.7160	0.000	1	110.9667	2.144	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3){2|C<3>}	112.2760	0.000	1	112.2760	0.000	1	112.2345	0.003	2	110.9667	2.144	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:2:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]O){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3){2|C<3>}	112.1930	0.000	1	112.1930	0.000	1	112.2345	0.003	2	110.9667	2.144	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.3552	0.208	4	105.3552	0.043	4	105.4773	0.070	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7215	0.199	2	105.7215	0.039	2	105.4773	0.070	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	105.9980	0.000	1	105.2263	0.173	6	105.2263	0.173	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	105.0960	0.000	1	105.2263	0.173	6	105.2263	0.173	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	104.8990	0.000	1	105.2263	0.173	6	105.2263	0.173	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	105.3540	0.000	1	105.2263	0.173	6	105.2263	0.173	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	105.1300	0.000	1	105.2263	0.173	6	105.2263	0.173	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){2|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	104.8810	0.000	1	105.2263	0.173	6	105.2263	0.173	6	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]2)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]2)(C[5a]N[5a]H){6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	104.7740	0.000	1	104.7740	0.000	1	104.7740	0.000	1	105.3074	0.143	13	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,6|C<3>}	105.3920	0.000	1	105.8663	0.195	3	105.8663	0.195	3	106.1630	0.482	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	106.1035	0.231	2	105.8663	0.195	3	105.8663	0.195	3	106.1630	0.482	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[5a,6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[5a,6a]){1|O<1>,2|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NC[6a]H){1|N<2>,3|C<3>}	107.0530	0.000	1	107.0530	0.000	1	107.0530	0.000	1	106.1630	0.482	4	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H){1|N<2>,5|C<3>}	107.8890	0.092	2	107.6960	0.043	5	107.5469	0.114	8	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H){1|N<2>,5|C<3>}	107.5673	0.139	3	107.6960	0.043	5	107.5469	0.114	8	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H){1|N<2>,5|C<3>}	107.6320	0.000	1	107.2983	0.165	3	107.5469	0.114	8	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H){1|N<2>,5|C<3>}	107.1315	0.404	2	107.2983	0.165	3	107.5469	0.114	8	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[5,6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[5,6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	110.3850	0.000	1	110.3850	0.000	1	108.4513	2.849	3	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	107.6970	0.000	1	107.4845	0.090	2	108.4513	2.849	3	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	107.2720	0.000	1	107.4845	0.090	2	108.4513	2.849	3	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){1|C<3>,1|N<2>}	109.0455	0.086	2	109.0455	0.007	2	109.0455	0.007	2	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(N[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(N[6a]C[6a]2){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[6a])(N[6a]C[6a]){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	109.0720	0.054	2	109.0720	0.003	2	109.0720	0.003	2	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|N<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){2|C<3>,2|N<2>}	107.0759	0.331	7	107.0759	0.110	7	107.0759	0.110	7	107.7952	0.903	22	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,3|C<4>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){1|N<2>,3|C<3>}	108.4790	0.000	1	108.4790	0.000	1	108.4790	0.000	1	108.4790	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.9060	0.000	1	105.9060	0.000	1	105.8783	0.059	8	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.7980	0.156	2	105.7980	0.024	2	105.8783	0.059	8	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.8640	0.000	1	105.8640	0.000	1	105.8783	0.059	8	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.4750	0.000	1	105.4750	0.000	1	105.8783	0.059	8	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.2870	0.000	1	106.2870	0.000	1	105.8783	0.059	8	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.9490	0.194	2	105.9490	0.038	2	105.8783	0.059	8	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.3270	0.118	4	108.3270	0.014	4	108.3824	0.226	15	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.3940	0.664	8	108.3940	0.441	8	108.3824	0.226	15	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.4253	0.088	3	108.4253	0.008	3	108.3824	0.226	15	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	105.7275	0.100	2	105.7275	0.010	2	105.6680	0.008	4	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H){1|B<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H){1|N<3>,3|C<3>}	105.6085	0.025	2	105.6085	0.001	2	105.6680	0.008	4	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C[6a]){1|N<3>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	106.9040	0.694	2	106.9040	0.482	2	106.9040	0.482	2	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	105.7730	0.000	1	106.0856	0.341	19	106.0856	0.341	19	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,2|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	106.2530	0.000	1	106.0856	0.341	19	106.0856	0.341	19	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	105.9270	0.000	2	106.0856	0.341	19	106.0856	0.341	19	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	105.9570	0.000	1	106.0856	0.341	19	106.0856	0.341	19	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	106.2780	0.000	1	106.0856	0.341	19	106.0856	0.341	19	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	106.1162	0.701	13	106.0856	0.341	19	106.0856	0.341	19	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]2)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]2)(C[5a]N[5a]H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	106.0325	0.455	2	106.0325	0.207	2	106.0325	0.207	2	106.7387	1.441	50	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	105.5550	0.000	1	105.5550	0.000	1	105.5550	0.000	1	105.5550	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	105.9480	0.000	1	105.9480	0.000	1	105.6680	0.157	2	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO){2|C<3>}	105.3880	0.000	1	105.3880	0.000	1	105.6680	0.157	2	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){5|C<3>}	105.8773	0.081	4	105.8773	0.007	4	105.8773	0.007	4	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){2|C<3>}	105.4920	0.000	1	105.4920	0.000	1	105.4920	0.000	1	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<3>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	106.5040	0.262	2	106.5040	0.068	2	106.5040	0.068	2	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){4|C<3>}	106.6150	0.000	1	106.6150	0.000	1	106.6150	0.000	1	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.3260	0.197	2	106.3260	0.039	2	106.3477	0.080	54	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<2>,6|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.3373	0.127	6	106.3485	0.082	52	106.3477	0.080	54	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	106.6830	0.000	1	106.3485	0.082	52	106.3477	0.080	54	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,7|C<3>}	106.4533	0.305	3	106.3485	0.082	52	106.3477	0.080	54	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.3347	0.304	42	106.3485	0.082	52	106.3477	0.080	54	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]C[5a]C[6a]){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	105.8570	0.000	1	105.8570	0.000	1	105.8570	0.000	1	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6,6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6,6a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.6300	0.000	1	106.6300	0.000	1	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|H<1>,2|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.4120	0.000	1	106.2315	0.089	41	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.0490	0.000	1	106.2315	0.089	41	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.4540	0.042	2	106.2315	0.089	41	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,7|C<3>}	106.2067	0.346	4	106.2315	0.089	41	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.2385	0.309	31	106.2315	0.089	41	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|N<3>,6|C<3>}	105.9510	0.058	2	106.2315	0.089	41	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a]){1|H<1>,1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	106.6066	0.167	5	106.5627	0.034	6	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a]){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	106.3430	0.000	1	106.5627	0.034	6	106.2812	0.094	48	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H){4|C<3>}	106.4000	0.215	2	106.4000	0.046	2	106.4000	0.046	2	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){1|N<2>,3|C<3>}	106.6340	0.000	1	106.6340	0.000	1	106.6340	0.000	1	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	106.1080	0.000	1	106.1080	0.000	1	106.1080	0.000	1	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]C){1|H<1>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO){4|C<3>}	107.9970	0.031	2	107.9970	0.001	2	107.9970	0.001	2	106.3162	0.149	119	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	106.7920	0.088	2	106.7920	0.008	2	106.9682	0.047	4	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	107.1445	0.093	2	107.1445	0.009	2	106.9682	0.047	4	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3){1|N<2>,1|S<2>,2|C<3>}	105.9870	0.000	1	105.9870	0.000	1	105.9870	0.000	1	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]F)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]F){1|C<4>,2|F<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH){4|C<3>}	106.2950	0.000	1	106.2950	0.000	1	106.3183	0.090	4	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3){4|C<3>}	106.5360	0.000	1	106.5375	0.000	2	106.3183	0.090	4	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3){4|C<3>}	106.5390	0.000	1	106.5375	0.000	2	106.3183	0.090	4	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]N[6a]2){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3){2|C<3>,2|N<2>}	105.9030	0.000	1	105.9030	0.000	1	106.3183	0.090	4	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN){2|C<3>}	104.5812	0.259	6	104.5812	0.067	6	104.5812	0.067	6	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]C){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CF3){4|C<3>}	105.5845	0.217	2	105.5845	0.047	2	105.5845	0.047	2	105.7523	1.021	17	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|N<2>,2|C<3>}	107.5350	0.034	2	107.4383	0.029	3	107.4383	0.029	3	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|N<3>,2|C<3>}	107.2450	0.000	1	107.4383	0.029	3	107.4383	0.029	3	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]B)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]B){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){2|C<3>}	105.2940	0.000	1	105.2940	0.000	1	105.5780	0.095	4	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]B)(H){2|C<3>}	105.4840	0.000	1	105.4840	0.000	1	105.5780	0.095	4	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(H){4|C<3>}	106.0170	0.000	1	106.0170	0.000	1	105.5780	0.095	4	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]2){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){2|C<3>}	105.5170	0.000	1	105.5170	0.000	1	105.5780	0.095	4	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	108.4360	0.000	1	108.3555	0.013	2	108.3555	0.013	2	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	108.2750	0.000	1	108.3555	0.013	2	108.3555	0.013	2	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(Cl)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(Cl){1|O<2>,3|C<3>}	106.7590	0.000	1	106.7590	0.000	1	106.7590	0.000	1	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4690	0.000	1	108.4690	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.0420	0.000	1	107.6420	0.720	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.2420	0.000	1	107.6420	0.720	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.5030	0.000	1	108.5030	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.5240	0.000	1	107.5240	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.6820	0.000	1	107.7367	0.084	11	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7422	0.305	10	107.7367	0.084	11	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7757	0.012	3	107.7687	0.020	8	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7646	0.189	5	107.7687	0.020	8	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	107.7740	0.040	2	107.7740	0.002	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.6495	0.100	2	107.6495	0.010	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.3460	0.000	1	107.3460	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.8520	0.000	1	108.0033	0.033	3	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|Br<1>,1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.0790	0.180	2	108.0033	0.033	3	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	106.7135	0.465	2	106.7135	0.216	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7910	0.000	1	107.7910	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.1910	0.000	1	108.1910	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.4047	0.152	3	107.4047	0.023	3	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7015	0.190	2	107.7015	0.036	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.4674	0.471	5	107.4674	0.221	5	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.9135	0.327	4	107.9135	0.107	4	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	106.6730	0.000	1	106.6730	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.1420	0.000	1	108.1420	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.5080	0.000	1	107.5080	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.9860	0.000	1	107.8890	0.019	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7920	0.000	1	107.8890	0.019	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.8945	0.602	2	108.2985	0.226	17	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.2179	0.418	11	108.2985	0.226	17	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	109.1010	0.000	1	108.2985	0.226	17	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.5957	0.322	3	108.2985	0.226	17	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H){2|C<4>,3|C<3>}	108.6490	0.000	1	108.6490	0.000	1	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(H){2|C<3>,3|C<4>}	108.3745	0.097	2	108.3745	0.009	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	107.9510	0.000	1	107.8907	0.007	4	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.9160	0.000	1	107.8907	0.007	4	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|S<2>,2|C<3>,2|C<4>}	107.8480	0.120	2	107.8907	0.007	4	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.8660	0.031	2	107.8660	0.001	2	107.8657	0.236	81	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.2040	0.000	1	109.2040	0.000	1	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.9435	0.230	2	109.9435	0.053	2	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.9670	0.000	1	109.9670	0.000	1	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.5240	0.000	1	109.5240	0.000	1	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	108.3680	0.000	1	108.3680	0.000	1	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.7930	0.000	1	109.7930	0.000	1	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.6805	0.211	2	109.6805	0.045	2	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.4250	0.000	1	109.4250	0.000	1	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.2960	0.225	2	109.2960	0.051	2	109.5101	0.215	12	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|S<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	108.4117	0.410	3	108.4117	0.168	3	108.4117	0.168	3	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O){1|N<3>,3|C<3>}	109.5580	0.000	1	109.5580	0.000	1	109.2416	0.044	7	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	109.1635	0.258	2	109.1635	0.067	2	109.2416	0.044	7	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|O<1>,1|S<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|S<2>,3|C<3>}	109.2015	0.159	4	109.2015	0.025	4	109.2416	0.044	7	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O){1|C<4>,3|C<3>}	109.8350	0.000	1	109.8350	0.000	1	109.2780	0.931	6	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|C<4>,3|C<3>}	109.1666	1.035	5	109.1666	1.071	5	109.2780	0.931	6	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]C[6])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]C[6]){3|C<3>,3|H<1>,4|C<4>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	107.2040	0.000	2	107.2040	0.000	2	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<2>,1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	107.0150	0.365	2	107.4313	0.327	4	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	107.5700	0.000	1	107.4313	0.327	4	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	108.1250	0.000	1	107.4313	0.327	4	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	107.7790	0.000	1	107.4552	0.540	4	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	107.3473	0.861	3	107.4552	0.540	4	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]N[6a]O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<2>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]N[6a]O){1|C<2>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	108.0187	0.362	4	108.0187	0.131	4	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){2|C<3>,2|N<2>}	107.7140	0.378	2	107.7140	0.143	2	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]2){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,2|N<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){2|C<3>,2|N<2>}	107.9160	0.000	1	107.9160	0.000	1	107.6102	0.280	17	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:I-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|I<1>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(I){4|C<3>}	107.2460	0.000	1	107.2460	0.000	1	107.2460	0.000	1	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	109.6800	0.000	1	109.6800	0.000	1	109.6985	0.001	2	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	109.7170	0.000	1	109.7170	0.000	1	109.6985	0.001	2	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	107.9980	0.000	1	107.9980	0.000	1	108.6103	0.428	3	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	108.9165	0.542	2	108.9165	0.294	2	108.6103	0.428	3	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){2|C<3>}	109.0150	0.000	1	109.0150	0.000	1	109.0150	0.000	1	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	106.5860	0.000	1	106.5860	0.000	1	106.9515	0.267	2	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2){1|H<1>,1|P<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	107.3170	0.000	1	107.3170	0.000	1	106.9515	0.267	2	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|F<1>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	108.4050	0.000	1	108.1767	0.064	3	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	108.0625	0.223	2	108.1767	0.064	3	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	107.5325	0.056	2	107.5325	0.003	2	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H){3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	108.2560	0.000	2	108.2560	0.000	2	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	107.8600	0.000	1	107.8600	0.000	1	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	108.3510	0.000	1	107.7855	0.640	2	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	107.2200	0.000	1	107.7855	0.640	2	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[5a,6a]C[6a])(C[5a]C[5a]H){3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	108.6720	0.000	1	108.6720	0.000	1	108.0191	0.199	11	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5]B[5]C[5])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5]B[5]C[5])(C[5a]C[5a]H){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5])(C[6a]C[6a]H){1|B<4>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H){1|B<4>,3|C<3>}	109.1570	0.000	1	109.1570	0.000	1	109.1570	0.000	1	108.0705	0.797	157	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|C<4>,2|H<1>,4|C<3>}	105.7480	0.000	1	105.7480	0.000	1	105.7480	0.000	1	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|N<2>,6|C<3>}	106.0938	0.267	13	106.0938	0.071	13	106.1165	0.073	14	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,7|C<3>}	106.4120	0.000	1	106.4120	0.000	1	106.1165	0.073	14	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	105.9235	0.233	4	105.9235	0.054	4	105.9235	0.054	4	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]2)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]2)(N[5a]C[5a,6a]){8|C<3>}	106.0780	0.000	1	106.0780	0.000	1	106.0780	0.000	1	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|C<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC){4|C<3>}	108.0700	0.000	1	108.0700	0.000	1	108.0700	0.000	1	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC){2|C<3>,2|N<2>}	107.5080	0.000	1	107.5080	0.000	1	107.5080	0.000	1	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|N<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	105.6730	0.533	2	105.6730	0.284	2	105.6730	0.284	2	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]N)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]N)(N[5a]C[5a,6a]){2|H<1>,4|C<3>}	107.7730	0.000	1	107.7730	0.000	1	107.7730	0.000	1	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN){1|N<2>,3|C<3>}	107.1860	0.000	1	107.1860	0.000	1	107.1860	0.000	1	106.2705	0.444	26	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	108.9170	0.000	1	108.9170	0.000	1	108.1683	0.231	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	107.7100	0.000	1	107.7100	0.000	1	108.1683	0.231	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	108.2640	0.000	1	108.2640	0.000	1	108.1683	0.231	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	108.1070	0.000	1	108.1070	0.000	1	108.1683	0.231	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	108.4040	0.000	1	108.4040	0.000	1	108.1683	0.231	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	107.6080	0.000	1	107.6080	0.000	1	108.1683	0.231	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.7820	0.000	1	108.7820	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.2320	0.000	1	109.2320	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.0920	0.000	1	107.0920	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.2640	0.000	1	108.2640	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.6970	0.168	2	108.6970	0.028	2	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.1950	0.000	1	108.1950	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.8665	0.100	2	109.8665	0.010	2	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.1310	0.181	2	108.1310	0.033	2	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.1610	0.000	1	108.1610	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.9760	0.000	1	108.9760	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.0130	0.000	1	109.0130	0.000	1	108.6503	0.553	14	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS){2|C<3>}	107.1150	0.000	1	107.1150	0.000	1	106.8010	0.077	3	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	106.6440	0.072	2	106.6440	0.005	2	106.8010	0.077	3	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.9050	0.000	1	108.9050	0.000	1	108.9050	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C){1|N<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	107.8130	0.000	1	107.8130	0.000	1	107.8130	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:Ge[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]Ge[6a]N[5a])(Ge[6a]C[5a,6a]S)(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Ge<3>,1|S<2>,2|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]Ge[6a]N[5a])(Ge[6a]C[5a,6a]S)(N[5a]C[5a]C[6a]){1|N<3>,1|S<2>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|Ge<3>,2|H<1>,6|C<3>}	110.5048	0.286	4	110.5048	0.082	4	110.6893	0.090	8	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:Ge[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]Ge[6a]N[5a])(Ge[6a]C[5a,6a]Te)(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Ge<3>,1|Te<3>,2|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]Ge[6a]N[5a])(Ge[6a]C[5a,6a]Te)(N[5a]C[5a]C[6a]){1|Te<3>,1|N<3>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|Ge<3>,2|H<1>,6|C<3>}	110.8738	0.195	4	110.8738	0.038	4	110.6893	0.090	8	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[6a]N[6a]2){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<3>,2|N<2>,5|C<3>}	107.4070	0.000	1	107.4070	0.000	1	107.4070	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	108.5660	0.000	1	108.5660	0.000	1	108.5630	0.000	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a]){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,7|C<3>}	108.5600	0.000	1	108.5600	0.000	1	108.5630	0.000	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O){4|C<3>}	107.4270	0.000	1	107.4270	0.000	1	107.9092	0.072	10	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	107.9200	0.000	1	107.9363	0.002	3	107.9092	0.072	10	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	107.9445	0.063	2	107.9363	0.002	3	107.9092	0.072	10	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH){2|C<3>,2|N<2>}	108.2505	0.295	2	108.2505	0.087	2	107.9092	0.072	10	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN){2|C<3>,2|N<2>}	108.0700	0.000	1	108.0700	0.000	1	107.9092	0.072	10	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|Cl<1>,2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H){2|C<3>,2|N<2>}	107.7580	0.000	1	107.7580	0.000	1	107.9092	0.072	10	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	107.7635	0.040	2	107.7635	0.002	2	107.9092	0.072	10	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(C[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]2){1|C<2>,1|O<2>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|F<1>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(C[5a]C[5a,6a]C){1|H<1>,6|C<3>}	108.8670	0.000	1	108.8670	0.000	1	108.2670	0.720	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[6a]N[6a]2){1|S<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H){1|H<1>,2|N<2>,4|C<3>}	107.6670	0.000	1	107.6670	0.000	1	108.2670	0.720	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]Pd)(C[6]C[6]N[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(C[6a]C[6a]2){1|Pd<4>,1|N<3>,3|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|Pd<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]Pd)(C[6]C[6]N[6]){1|H<1>,6|C<3>}	107.3540	0.000	1	107.3540	0.000	1	107.3540	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.7300	0.000	1	108.9810	0.126	2	108.4943	0.215	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.2320	0.000	1	108.9810	0.126	2	108.4943	0.215	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.2660	0.000	1	108.2660	0.000	1	108.4943	0.215	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a]){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	108.0770	0.262	2	108.0770	0.068	2	108.4943	0.215	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a]){1|O<2>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	108.5840	0.000	1	108.5840	0.000	1	108.4943	0.215	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH){4|C<3>}	109.9160	0.000	1	109.9160	0.000	1	107.9140	2.534	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H){4|C<3>}	109.1880	0.000	1	109.1880	0.000	1	107.9140	2.534	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH){4|C<3>}	108.6010	0.000	1	108.6010	0.000	1	107.9140	2.534	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH){2|C<3>,2|N<2>}	106.2695	0.839	2	106.2695	0.704	2	107.9140	2.534	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2){1|H<1>,1|I<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|F<1>,1|H<1>,1|I<1>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO){2|C<3>,2|N<2>}	107.2400	0.000	1	107.2400	0.000	1	107.9140	2.534	6	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<2>,4|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H){1|H<1>,6|C<3>}	107.4830	0.308	2	107.4830	0.095	2	107.4830	0.095	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]C){1|N<3>,2|O<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH){1|N<3>,5|C<3>}	108.9930	0.000	1	108.9930	0.000	1	108.9930	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]C)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]C){1|N<3>,2|O<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H){1|N<3>,3|C<3>}	108.0020	0.000	1	108.0020	0.000	1	108.0020	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|N<2>,2|H<1>,6|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,7|C<3>}	109.1285	0.213	2	109.1285	0.045	2	109.1285	0.045	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a]){2|H<1>,7|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O){4|C<3>}	108.3855	0.247	2	108.3855	0.061	2	108.2783	0.065	3	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	108.0640	0.000	1	108.0640	0.000	1	108.2783	0.065	3	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,6|C<3>}	110.0840	0.000	1	110.0840	0.000	1	109.9480	0.035	3	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.7340	0.000	1	109.7340	0.000	1	109.9480	0.035	3	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	110.0260	0.000	1	110.0260	0.000	1	109.9480	0.035	3	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[6a]C[6a]2){1|H<1>,5|C<3>}	107.8245	0.151	4	107.8245	0.023	4	107.8245	0.023	4	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO){1|N<2>,5|C<3>}	108.3330	0.000	1	108.3330	0.000	1	108.3330	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,7|C<3>}	108.7845	0.363	2	108.7845	0.132	2	108.7845	0.132	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]N){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS){1|N<2>,5|C<3>}	107.8990	0.000	1	107.8990	0.000	1	107.8990	0.000	1	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.4645	0.009	2	108.4645	0.000	2	108.4645	0.000	2	108.4989	1.130	84	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:B-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(BC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(BC[6a]2){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(CH3){2|C<3>}	106.0810	0.000	1	106.0810	0.000	1	106.0810	0.000	1	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	110.2900	0.000	1	110.2900	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|I<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	109.6875	0.534	2	109.6875	0.285	2	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN){2|C<3>}	108.8500	0.000	1	108.8500	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	107.8351	0.338	15	107.8351	0.114	15	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH){2|C<3>}	108.0820	0.000	1	108.0820	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	108.7920	0.000	1	108.7920	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	108.3690	0.000	1	108.3690	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	108.5040	0.000	1	108.5040	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	108.4880	0.000	1	108.4880	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	107.8952	0.376	5	107.8952	0.142	5	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH){2|C<3>}	107.9770	0.000	1	107.9770	0.000	1	108.1910	0.508	30	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]N[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]N[5]C){1|C<4>,2|H<1>,4|C<3>}	106.7950	0.000	1	106.7950	0.000	1	106.7950	0.000	1	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Si-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	109.9780	0.000	1	109.9780	0.000	1	109.9780	0.000	1	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|Cl<1>,1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH){4|C<3>}	109.6430	0.000	1	109.6430	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){4|C<3>}	109.2740	0.000	1	109.2564	0.098	5	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){4|C<3>}	109.0940	0.216	3	109.2564	0.098	5	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Cl<1>,1|C<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|F<1>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){4|C<3>}	109.7260	0.000	1	109.2564	0.098	5	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH){4|C<3>}	108.0090	0.000	1	108.0090	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO){4|C<3>}	107.6250	0.000	1	107.6250	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5a]HH){4|C<3>}	108.1960	0.000	1	108.1960	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]O){1|C<2>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){4|C<3>}	108.9040	0.000	1	108.9040	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){4|C<3>}	109.0470	0.000	1	109.0470	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CFFH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CFFH){2|C<3>,2|N<2>}	107.8090	0.000	1	107.8090	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CHHO){2|C<3>,2|N<2>}	107.5810	0.000	1	107.5810	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){2|C<3>,2|N<2>}	107.8920	0.232	2	107.8920	0.054	2	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO){2|C<3>,2|N<2>}	107.4870	0.000	1	107.4870	0.000	1	108.5229	0.617	16	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(PCOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|P<4>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(PCOO){4|C<3>}	108.5220	0.000	1	108.5220	0.000	1	108.5220	0.000	1	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NCC){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	110.2660	0.148	2	110.2660	0.022	2	110.4037	0.068	3	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	110.6790	0.000	1	110.6790	0.000	1	110.4037	0.068	3	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Cu)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Cu){2|C<3>}	107.1010	0.000	1	107.1010	0.000	1	107.1010	0.000	1	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){1|N<2>,3|C<3>}	108.5510	0.000	1	108.5510	0.000	1	108.4288	0.015	4	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH){1|N<2>,3|C<3>}	108.3510	0.000	1	108.3510	0.000	1	108.4288	0.015	4	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH){1|N<2>,3|C<3>}	108.3020	0.000	1	108.3020	0.000	1	108.4288	0.015	4	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|N<2>,3|C<3>}	108.5110	0.000	1	108.5110	0.000	1	108.4288	0.015	4	108.3707	0.875	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<4>,2|C<4>,7|C<3>}	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|F<1>,2|N<3>,7|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){2|B<4>,2|H<1>,6|C<3>}	109.3700	0.160	2	109.3700	0.026	2	109.4450	0.030	3	109.4450	0.030	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<4>,1|N<3>,2|C<4>,6|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){2|B<4>,2|H<1>,6|C<3>}	109.5950	0.000	1	109.5950	0.000	1	109.4450	0.030	3	109.4450	0.030	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|N<2>}	107.9230	0.000	1	107.9230	0.000	1	107.9230	0.000	1	109.5840	2.072	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|N<2>}	110.4145	0.078	2	110.4145	0.006	2	110.4145	0.006	2	109.5840	2.072	3	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	108.0560	0.000	1	108.0560	0.000	1	108.0560	0.000	1	108.0560	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CB[5,5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CB[5,5]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.1450	0.000	1	105.9875	0.050	2	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CB[5,5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CB[5,5]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.8300	0.000	1	105.9875	0.050	2	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC3){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.3045	0.035	2	105.3045	0.001	2	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.3954	0.239	7	105.6467	0.112	26	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5478	0.207	9	105.6467	0.112	26	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.0290	0.348	2	105.6467	0.112	26	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.9500	0.000	1	105.6467	0.112	26	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.0927	0.213	4	105.6467	0.112	26	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5055	0.325	2	105.6467	0.112	26	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){2|Cl<1>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7260	0.000	1	105.6467	0.112	26	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.6600	0.115	2	105.6600	0.013	2	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.1895	0.571	2	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5087	0.120	3	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7735	0.166	2	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7217	0.294	3	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.9650	0.000	1	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.6955	0.172	2	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.9173	0.072	3	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|S<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.0950	0.000	1	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.2960	0.000	1	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.6004	0.958	7	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,3|N<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5830	0.000	1	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.9351	0.385	24	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|P<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.3300	0.000	1	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){2|Cl<1>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.8620	0.066	2	105.9132	0.298	53	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.8870	0.000	1	105.9870	0.029	5	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7520	0.000	1	105.9870	0.029	5	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.0987	0.078	3	105.9870	0.029	5	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.4570	0.000	1	105.7533	0.247	7	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7960	0.000	1	105.7533	0.247	7	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.8040	0.587	5	105.7533	0.247	7	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5545	0.196	2	105.5545	0.038	2	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5938	0.227	6	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.1720	0.000	1	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.8420	0.000	1	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5630	0.155	3	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|P<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.3590	0.000	1	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5340	0.486	4	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|S<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7990	0.000	1	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5990	0.000	1	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.9700	0.472	3	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|P<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.4830	0.000	1	105.6615	0.110	22	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.8945	0.080	2	105.9407	0.157	8	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.2150	0.000	1	105.9407	0.157	8	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.2332	0.180	4	105.9407	0.157	8	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5890	0.000	1	105.9407	0.157	8	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CHHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CHHO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.2605	0.132	2	106.3687	0.092	8	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CHHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CHHO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	106.4048	0.344	6	106.3687	0.092	8	105.8282	0.215	137	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:S[6a]-2:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C)(S[6a]S[6a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S)	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH){1|C<3>,1|S<2>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C)(S[6a]S[6a]){1|C<3>,1|S<1>,1|S<2>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S){1|C<3>,1|S<2>}	114.4303	0.359	4	114.4303	0.129	4	114.4303	0.129	4	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2C){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|N<2>,2|C<3>,2|C<4>}	105.5570	0.000	1	105.2350	0.207	2	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2C){2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|N<2>,2|C<3>,2|C<4>}	104.9130	0.000	1	105.2350	0.207	2	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.6900	0.000	1	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.2060	0.000	1	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,1|N<4>,2|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|O<1>,2|C<4>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.1400	0.000	1	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	106.1620	0.000	1	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	106.0600	0.000	1	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	105.9405	0.187	2	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|H<1>,1|O<2>,2|C<3>,2|C<4>,2|F<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	106.0765	0.183	2	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.4360	0.168	2	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	106.0660	0.529	2	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.1950	0.000	1	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){2|Cl<1>,1|N<2>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.3340	0.000	1	105.7217	0.176	15	105.6644	0.193	17	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]S)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]S)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.7365	0.032	2	105.7365	0.001	2	105.7365	0.001	2	106.0247	2.032	160	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	105.2890	0.000	1	105.2890	0.000	1	105.2890	0.000	1	105.3532	0.093	5	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|S<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){1|C<3>,1|N<2>}	105.3733	0.428	3	105.3733	0.183	3	105.3692	0.122	4	105.3532	0.093	5	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|S<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){1|C<3>,1|N<2>}	105.3570	0.000	1	105.3570	0.000	1	105.3692	0.122	4	105.3532	0.093	5	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	105.6650	0.000	1	105.6650	0.000	1	105.7297	0.003	3	105.8817	0.508	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	105.7620	0.008	2	105.7620	0.000	2	105.7297	0.003	3	105.8817	0.508	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,1|N<2>,3|C<3>}	104.9420	0.000	1	104.9420	0.000	1	104.9420	0.000	1	105.8817	0.508	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	105.5290	0.000	1	105.5290	0.000	1	105.6825	0.047	2	105.8817	0.508	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	105.8360	0.000	1	105.8360	0.000	1	105.6825	0.047	2	105.8817	0.508	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[5]C[5]O[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[5]C[5]O[5]H){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|N<2>,1|O<2>,3|C<3>,3|H<1>}	106.3780	0.000	1	105.9873	0.619	17	105.9873	0.619	17	105.8817	0.508	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[5]C[5]O[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[5]C[5]O[5]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|N<2>,1|O<2>,3|C<3>,3|H<1>}	105.9629	0.806	16	105.9873	0.619	17	105.9873	0.619	17	105.8817	0.508	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	105.4875	0.250	2	105.4875	0.062	2	105.5530	0.061	4	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2Ir)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2Ir){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	105.8470	0.000	1	105.8470	0.000	1	105.5530	0.061	4	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2Ru)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2Ru){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	105.3900	0.000	1	105.3900	0.000	1	105.5530	0.061	4	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCCH){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	107.6240	0.000	1	107.6240	0.000	1	107.8736	0.079	9	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	107.9663	0.123	3	107.9663	0.015	3	107.8736	0.079	9	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CC[6a]HH){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	108.1670	0.000	1	108.1670	0.000	1	107.8736	0.079	9	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	108.1960	0.000	1	108.0945	0.021	2	107.8736	0.079	9	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	107.9930	0.000	1	108.0945	0.021	2	107.8736	0.079	9	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CH3){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	107.5790	0.000	1	107.5790	0.000	1	107.8736	0.079	9	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CN[5a]SiH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CN[5a]SiH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	107.4040	0.000	1	107.4040	0.000	1	107.8736	0.079	9	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)2(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C[5a](N[5a]C[5a,6a]C)2(H){1|C<3>,1|N<2>}	108.1870	0.000	1	108.1870	0.000	1	108.1870	0.000	1	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	109.5350	0.000	1	109.5350	0.000	1	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.5140	1.201	2	109.6787	0.802	3	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	110.0080	0.000	1	109.6787	0.802	3	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.7120	0.000	1	109.7120	0.000	1	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	109.0080	0.000	1	109.0080	0.000	1	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	110.0630	0.000	1	109.6220	0.389	2	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.1810	0.000	1	109.6220	0.389	2	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	109.7470	0.000	1	109.7470	0.000	1	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.7810	0.156	2	109.7810	0.024	2	109.6222	0.249	11	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	108.7390	0.000	1	108.7390	0.000	1	108.7390	0.000	1	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[5]C[5]2H){1|Cl<1>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	107.9670	0.000	1	107.9670	0.000	1	107.9670	0.000	1	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<2>,3|C<3>}	107.6580	0.000	1	107.7785	0.029	2	108.0228	0.087	5	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){2|C<3>,2|N<2>}	107.8990	0.000	1	107.7785	0.029	2	108.0228	0.087	5	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){1|C<3>,1|N<2>}	108.3260	0.011	2	108.1857	0.059	3	108.0228	0.087	5	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){1|Cl<1>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){1|C<3>,1|N<2>}	107.9050	0.000	1	108.1857	0.059	3	108.0228	0.087	5	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	105.7517	0.154	6	105.7517	0.024	6	105.9017	0.080	27	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2Cl)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2Cl){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	105.8220	0.331	3	105.8220	0.109	3	105.9017	0.080	27	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	105.9799	0.339	14	105.9799	0.115	14	105.9017	0.080	27	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]CC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	105.9133	0.054	4	105.9133	0.003	4	105.9017	0.080	27	107.1741	2.379	59	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[6a]C[6a]S[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH){1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[6a]C[6a]S[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,3|C<3>}	106.6850	0.000	1	106.6850	0.000	1	106.6850	0.000	1	106.7230	1.766	7	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(CC[6a]HH)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|S<2>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC){1|C<3>,1|N<2>}	108.8420	0.000	1	108.8420	0.000	1	108.8420	0.000	1	106.7230	1.766	7	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[5]C[5]O[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[5]C[5]O[5]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<4>,1|N<2>,1|O<2>,2|H<1>,4|C<3>}	106.0890	0.045	2	106.0890	0.002	2	106.0890	0.002	2	106.7230	1.766	7	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H){1|H<1>,2|C<4>,2|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a,6a]){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	105.5360	0.215	2	105.5360	0.046	2	105.5360	0.046	2	106.7230	1.766	7	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[5]-4:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:S-2:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(C[5]C[5]2H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(C[5]C[5]2H){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|O<1>,1|S<2>,2|H<1>,3|C<4>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	108.2840	0.000	1	108.2840	0.000	1	108.2840	0.000	1	106.7230	1.766	7	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:B[5]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]B[5])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(B[5]O[5]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]B[5])(CC[6a]HH){1|H<1>,2|C<3>,2|O<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|B<3>,1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(B[5]O[5]2){1|C<3>,1|N<2>,2|C<4>}	108.4060	0.000	1	108.4060	0.000	1	108.4060	0.000	1	107.4924	0.275	8	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	107.9270	0.000	1	107.9270	0.000	1	107.9270	0.000	1	107.4924	0.275	8	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	107.8290	0.000	1	107.8290	0.000	1	107.3406	0.110	5	107.4924	0.275	8	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	107.2647	0.242	3	107.2185	0.047	4	107.3406	0.110	5	107.4924	0.275	8	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	107.0800	0.000	1	107.2185	0.047	4	107.3406	0.110	5	107.4924	0.275	8	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:N[5]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[5]C[5]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[5]C[5]2){1|C<3>,1|N<2>,2|C<4>,2|O<1>}	106.9030	0.000	1	106.9030	0.000	1	106.9030	0.000	1	107.4924	0.275	8	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CC[6a]HH){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){1|C<3>,1|N<2>}	108.2070	0.000	1	108.2070	0.000	1	108.2070	0.000	1	108.2070	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(CH3){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.6330	0.000	1	105.6330	0.000	1	105.6330	0.000	1	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CC[6a]HH){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.8625	0.230	4	105.8625	0.053	4	105.9762	0.104	5	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CH3){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.4310	0.000	1	106.4310	0.000	1	105.9762	0.104	5	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:Cl-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl){2|C<3>}	105.0970	0.224	4	105.0970	0.050	4	105.2308	0.127	5	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:Cl-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CN[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CN[5]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl){2|C<3>}	105.7660	0.000	1	105.7660	0.000	1	105.2308	0.127	5	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.0385	0.233	2	105.9560	0.047	3	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.7910	0.000	1	105.9560	0.047	3	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|Cl<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.0730	0.000	1	105.0730	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.4680	0.559	3	106.1634	0.127	37	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.6610	0.225	3	106.1634	0.127	37	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.2045	0.284	30	106.1634	0.127	37	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.5220	0.000	1	106.1634	0.127	37	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Cl<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.0680	0.000	1	105.0680	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.4080	0.000	1	105.4080	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	106.2610	0.000	1	105.8297	0.130	7	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.6830	0.000	1	105.8297	0.130	7	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	105.8335	0.400	4	105.8297	0.130	7	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5300	0.000	1	105.8297	0.130	7	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.2410	0.000	1	106.2410	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	105.9155	0.322	2	105.9155	0.104	2	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.7060	0.115	2	105.7060	0.013	2	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[4]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[4]HH){1|Cl<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.2510	0.000	1	105.2510	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.0670	0.155	3	106.0670	0.024	3	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.4280	0.000	1	106.0930	0.574	5	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	106.2593	0.762	4	106.0930	0.574	5	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.6220	0.000	1	106.6220	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.7230	0.000	1	105.7230	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]C){2|Cl<1>,1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.0410	0.000	1	106.0410	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.5905	0.560	6	106.5332	0.441	37	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.5221	0.690	31	106.5332	0.441	37	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|C<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	104.9750	0.365	2	104.9750	0.133	2	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|Cl<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.6060	0.000	1	105.6060	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]I)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|I<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]I)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.2420	0.000	1	105.2420	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	105.4740	0.000	1	105.4740	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.0230	0.008	2	106.0230	0.000	2	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.2627	0.429	3	106.1748	0.125	8	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.2160	0.506	2	106.1748	0.125	8	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.0593	0.302	3	106.1748	0.125	8	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	105.5625	0.193	2	105.5625	0.037	2	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	106.1962	0.256	13	105.6924	1.016	112	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	105.6358	1.052	98	105.6924	1.016	112	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	104.6890	0.000	1	105.6924	1.016	112	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.4100	0.000	1	106.4100	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.3720	0.000	1	106.3720	0.000	1	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.3086	0.370	5	106.3086	0.137	5	105.9437	0.701	240	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:I-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CCHH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|I<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I){1|C<3>,1|N<3>}	105.5030	0.000	1	105.5030	0.000	1	105.3153	0.032	3	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:I-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|I<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I){2|C<3>}	105.2980	0.000	1	105.2980	0.000	1	105.3153	0.032	3	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:I-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CC[6a]HH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|I<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I){1|C<3>,1|N<3>}	105.1450	0.000	1	105.1450	0.000	1	105.3153	0.032	3	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC3)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC3){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]C)(N[5a]C[5a]C){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.2510	0.000	1	108.2510	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.5200	0.000	1	109.2458	0.079	4	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.1543	0.260	3	109.2458	0.079	4	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[5]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.7250	0.000	1	109.1095	0.296	2	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[5]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.4940	0.000	1	109.1095	0.296	2	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]CH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]CH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.7805	0.514	2	109.7805	0.264	2	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|H<1>,1|O<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.9510	0.000	1	108.9510	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.6850	0.000	1	108.6850	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]Br)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]Br)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.8840	0.000	1	108.8840	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.8460	0.000	1	109.8460	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	108.9850	0.000	1	108.9850	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.6820	0.000	1	109.6820	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.6350	0.000	1	109.6350	0.000	1	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHHN)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHHN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.2433	0.348	3	109.2433	0.121	3	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CN[6]HH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CN[6]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	109.9117	0.120	3	109.9117	0.014	3	109.3249	0.246	22	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	115.0340	0.000	1	115.0340	0.000	1	115.3321	0.615	14	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	115.3544	0.848	12	115.3544	0.719	12	115.3321	0.615	14	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6,6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6,6a]H)(N[5a]C[5a]C){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	115.3630	0.000	1	115.3630	0.000	1	115.3321	0.615	14	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	106.2054	0.266	5	106.1417	0.081	6	106.1417	0.081	6	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.8230	0.000	1	106.1417	0.081	6	106.1417	0.081	6	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]S[5]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]S[5]2H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,2|S<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|H<1>,2|C<3>,2|S<2>}	105.9950	0.000	1	105.9950	0.000	1	105.9950	0.000	1	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6]){1|C<3>,1|N<2>,1|N<3>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|H<1>,2|C<3>,2|C<4>}	105.9570	0.000	1	105.9570	0.000	1	105.9570	0.000	1	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:P[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(P[6]N[6]2O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]P[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]P[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(P[6]N[6]2O){1|H<1>,2|C<3>,2|P<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]P[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]P[6])(N[5a]C[5a,6a])(H){1|O<2>,2|C<3>,2|N<2>}	104.6630	0.453	4	104.6630	0.205	4	104.6630	0.205	4	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){2|C<3>}	106.4330	0.000	1	106.0725	0.260	2	106.0725	0.260	2	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){2|C<3>}	105.7120	0.000	1	106.0725	0.260	2	106.0725	0.260	2	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	107.4530	0.000	1	107.4530	0.000	1	107.1667	0.063	3	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	107.0235	0.059	2	107.0235	0.003	2	107.1667	0.063	3	106.5961	5.076	307	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC){2|C<3>}	107.2320	0.000	1	107.2320	0.000	1	106.7316	0.286	5	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[4])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[4]){2|C<3>}	106.3330	0.136	2	106.3330	0.018	2	106.7316	0.286	5	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[5]){2|C<3>}	106.3730	0.000	1	106.3730	0.000	1	106.7316	0.286	5	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[6]){2|C<3>}	107.3870	0.000	1	107.3870	0.000	1	106.7316	0.286	5	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(OC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(OC){2|C<3>}	105.7022	0.285	6	105.7022	0.081	6	105.7022	0.081	6	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	105.7630	0.000	1	106.2592	0.092	6	106.1718	0.135	11	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	106.3584	0.202	5	106.2592	0.092	6	106.1718	0.135	11	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[5]CH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[5]CH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	105.4200	0.000	1	105.4200	0.000	1	106.1718	0.135	11	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	106.4720	0.181	2	106.4720	0.033	2	106.1718	0.135	11	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	105.9750	0.000	1	105.9750	0.000	1	106.1718	0.135	11	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CN[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CN[6]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	105.9960	0.000	1	105.9960	0.000	1	106.1718	0.135	11	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:Se-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SeHg)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Se<2>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SeHg){2|C<3>}	108.3615	0.943	6	108.3615	0.890	6	108.3615	0.890	6	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6]C[6]2H){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(NC[6]){1|H<1>,2|C<3>,2|C<4>}	105.2630	0.000	1	105.2630	0.000	1	105.2630	0.000	1	106.5929	1.239	29	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(CCHH){1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C){1|S<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.7180	0.006	2	106.7180	0.000	2	106.7180	0.000	2	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]C){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.4690	0.000	1	106.4690	0.000	1	106.2410	0.032	5	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.1090	0.184	2	106.1090	0.034	2	106.2410	0.032	5	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CH3)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CH3){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.2590	0.088	2	106.2590	0.008	2	106.2410	0.032	5	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	106.4995	0.086	2	106.4562	0.162	4	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	106.4130	0.686	2	106.4562	0.162	4	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	106.6310	0.000	1	106.6310	0.000	1	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	105.8790	0.000	1	105.8790	0.000	1	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO){2|C<3>}	106.1200	0.221	2	106.1200	0.049	2	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5]C){2|C<3>}	106.3620	0.000	1	106.3620	0.000	1	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	106.5300	0.000	1	106.5300	0.000	1	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	106.3590	0.000	1	106.3590	0.000	1	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	106.2920	0.000	1	106.2920	0.000	1	106.3432	0.093	12	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	106.2143	0.205	4	106.2844	0.056	5	106.1487	0.079	11	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	106.5650	0.000	1	106.2844	0.056	5	106.1487	0.079	11	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	105.9760	0.395	3	106.0430	0.098	5	106.1487	0.079	11	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	106.1435	0.217	2	106.0430	0.098	5	106.1487	0.079	11	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	105.9990	0.000	1	105.9990	0.000	1	106.1487	0.079	11	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2){2|H<1>,4|C<3>}	106.5160	0.000	1	106.5160	0.000	1	106.5160	0.000	1	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	105.1785	0.248	2	105.1785	0.062	2	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.1710	0.288	2	106.1710	0.083	2	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.7950	0.000	1	106.7950	0.000	1	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.0260	0.245	2	106.2708	0.168	25	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	105.8990	0.420	2	106.2708	0.168	25	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.3296	0.408	21	106.2708	0.168	25	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHS){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.0110	0.000	1	106.0110	0.000	1	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]HH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.2152	0.252	5	106.2152	0.064	5	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5a]HH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.4950	0.000	1	106.4950	0.000	1	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.8190	0.000	1	106.5018	0.394	25	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.4886	0.637	24	106.5018	0.394	25	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.4638	0.314	5	106.4638	0.099	5	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]N[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]N[6a]2){4|C<3>}	105.9600	0.180	2	105.9600	0.032	2	106.3280	0.274	69	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){2|C<3>}	106.4770	0.000	1	106.4770	0.000	1	105.8980	0.460	6	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NHH){2|C<3>}	106.5205	0.226	2	106.5205	0.051	2	105.8980	0.460	6	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){1|C<3>,1|N<3>}	105.3155	0.161	2	105.3155	0.026	2	105.8980	0.460	6	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC){2|C<3>}	105.2390	0.000	1	105.2390	0.000	1	105.8980	0.460	6	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(CCHH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2){6|C<3>}	105.0680	0.000	1	105.0680	0.000	1	105.0680	0.000	1	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	105.3490	0.245	2	105.3490	0.060	2	105.3490	0.060	2	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO){2|C<3>}	104.8430	0.000	1	104.8430	0.000	1	104.8430	0.000	1	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[5]N[5]H){1|H<1>,4|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	105.1920	0.000	1	105.1920	0.000	1	105.1920	0.000	1	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(PNNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(PNNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH){2|C<3>}	104.6520	0.000	1	104.6520	0.000	1	104.6520	0.000	1	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH){2|C<3>}	107.3200	0.000	1	107.3200	0.000	1	107.3200	0.000	1	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|C<4>,4|C<3>}	105.7800	0.000	1	105.7800	0.000	1	105.7800	0.000	1	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH){2|C<3>}	104.9960	0.000	1	105.5385	0.589	2	105.5385	0.589	2	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH){2|C<3>}	106.0810	0.000	1	105.5385	0.589	2	105.5385	0.589	2	106.2203	0.316	116	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	106.6025	0.233	6	106.6025	0.054	6	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	106.4406	0.260	5	106.4406	0.068	5	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	106.3055	0.012	2	106.3055	0.000	2	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	106.0770	0.000	1	106.0770	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	106.9450	0.126	2	106.9450	0.016	2	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	106.7237	0.549	6	106.7237	0.302	6	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	106.6260	0.137	2	106.6260	0.019	2	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	106.1790	0.273	2	106.1790	0.074	2	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,3|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	106.6030	0.000	1	106.6030	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCCH){2|C<3>}	106.9690	0.000	1	106.9690	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	106.4570	0.218	2	106.6277	0.111	3	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	106.9690	0.000	1	106.6277	0.111	3	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	105.9250	0.000	1	105.9250	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	106.4870	0.000	1	106.4870	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	107.2210	0.247	7	107.2210	0.061	7	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	106.5904	0.387	5	106.5904	0.150	5	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	106.3585	0.043	2	106.3585	0.002	2	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	107.3050	0.345	2	107.3050	0.119	2	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CClHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CClHH){2|C<3>}	106.7980	0.000	1	106.7980	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	106.6330	0.000	1	106.6330	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	105.8180	0.000	1	105.8180	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	106.9230	0.000	1	106.9230	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	107.2440	0.000	1	107.2440	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	106.4365	0.291	2	106.5117	0.059	3	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	106.6620	0.000	1	106.5117	0.059	3	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5a]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5a]CC){2|C<3>}	106.2750	0.434	4	106.2750	0.189	4	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CClHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CClHH){2|C<3>}	106.4580	0.000	1	106.4580	0.000	1	106.6379	0.187	62	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5]N[5]2C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5]N[5]2C){2|C<4>,4|C<3>}	106.2890	0.000	1	106.2890	0.000	1	106.2890	0.000	1	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2H){2|C<4>,3|C<3>,3|H<1>}	107.1893	0.582	4	107.1893	0.339	4	107.1893	0.339	4	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(PC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|P<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(PC[6a]2H){2|C<3>}	106.8620	0.000	1	106.8620	0.000	1	106.8620	0.000	1	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:Si-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SiC3){2|C<3>}	107.2410	0.292	6	107.2410	0.085	6	107.2410	0.085	6	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CH3){2|C<3>}	106.4810	0.000	1	106.4810	0.000	1	106.4810	0.000	1	106.7118	0.216	75	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(BC[6a]3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]B){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){2|C<3>}	106.3310	0.000	1	106.3310	0.000	1	106.3310	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<3>}	109.5310	0.126	2	109.5310	0.016	2	109.5310	0.016	2	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CCHH)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]B[6,6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CCHH){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|B<3>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]B[6,6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	108.5190	0.000	1	108.5190	0.000	1	108.5140	0.042	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CC[6a]HH)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	108.1800	0.000	1	108.1800	0.000	1	108.5140	0.042	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CH3)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	108.6940	0.000	1	108.6940	0.000	1	108.5140	0.042	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CH3)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	108.6670	0.000	1	108.6670	0.000	1	108.5140	0.042	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CHHO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CHHO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	108.5100	0.000	1	108.5100	0.000	1	108.5140	0.042	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(CCHH)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(CCHH){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|O<1>,1|S<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(O){1|H<1>,3|C<3>}	110.6710	0.000	1	110.6710	0.000	1	110.6710	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.6864	0.325	5	109.6864	0.106	5	109.6333	0.067	8	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.6230	0.000	1	109.6230	0.000	1	109.6333	0.067	8	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.5055	0.054	2	109.5055	0.003	2	109.6333	0.067	8	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.6980	0.000	1	107.6980	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	106.8537	0.372	3	106.8537	0.139	3	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCCH){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4100	0.000	1	108.4100	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]B[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|B<3>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]B[5])(N[5a]C[5a,6a]C)(H){2|C<3>,2|O<2>}	108.2095	0.081	2	108.2095	0.007	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.6967	0.540	8	108.6168	0.178	17	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.5458	0.297	9	108.6168	0.178	17	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(H){4|C<3>}	109.1160	0.000	1	109.1160	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){4|C<3>}	108.9302	0.364	6	108.9302	0.133	6	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.1090	0.159	3	108.1090	0.025	3	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.9510	0.000	1	108.9510	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]HH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.6590	0.000	1	108.4687	0.031	3	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]HH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|N<2>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.3735	0.087	2	108.4687	0.031	3	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]HH)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	109.7760	0.000	1	109.7760	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.2530	0.000	1	107.2530	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|Br<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.8850	0.000	1	107.8850	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	109.0735	0.373	2	109.0735	0.139	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4959	0.310	10	108.6660	0.180	34	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.3570	0.000	1	108.6660	0.180	34	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.7533	0.454	23	108.6660	0.180	34	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	108.1990	0.000	1	108.3864	0.051	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,4|C<3>}	108.4017	0.270	3	108.3864	0.051	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|N<3>,4|C<3>}	108.7630	0.000	1	108.3864	0.051	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|O<2>,4|C<3>}	108.4840	0.000	1	108.3864	0.051	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){2|C<4>,3|C<3>}	108.3360	0.000	1	108.3864	0.051	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){4|C<3>}	108.2455	0.180	2	108.3864	0.051	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	108.4170	0.000	1	108.4170	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	108.1790	0.000	1	108.1790	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4970	0.000	1	108.1340	0.264	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7710	0.000	1	108.1340	0.264	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(H){2|C<3>,2|C<4>}	108.6050	0.177	2	108.6050	0.031	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4560	0.000	1	108.4560	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.2730	0.000	1	107.2730	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|B<3>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.0910	0.000	1	108.0910	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.6810	0.436	2	108.6810	0.190	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]B[5a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|B<3>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]B[5a])(N[5a]C[5a,6a]C)(H){2|C<3>,2|O<2>}	108.6470	0.088	2	108.6470	0.008	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|Br<1>,1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.8730	0.000	1	108.8730	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.0880	0.000	1	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.2766	0.403	47	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4540	0.241	11	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.6500	0.293	2	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4010	0.000	1	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.6560	0.000	1	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.8869	0.574	46	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.8245	0.101	2	108.5665	0.293	111	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	107.8500	0.000	1	107.8500	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	108.2270	0.000	1	108.2270	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(H){1|N<3>,2|C<3>,2|S<2>}	108.5625	0.711	2	108.5625	0.505	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	108.0650	0.905	11	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.9240	0.000	1	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	108.3482	0.424	5	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,4|C<3>}	107.8120	0.402	4	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	108.6145	0.169	4	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|N<3>,4|C<3>}	108.3725	2.658	2	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|O<2>,4|C<3>}	108.6080	0.000	1	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){2|C<4>,3|C<3>}	108.5840	0.269	2	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){5|C<3>}	108.3935	0.105	2	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	108.8700	0.000	1	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){4|C<3>}	108.6000	0.246	4	108.3152	0.559	37	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	108.8270	0.000	1	108.6242	0.159	6	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	108.6310	0.484	4	108.6242	0.159	6	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H){4|C<3>}	108.3940	0.000	1	108.6242	0.159	6	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|F<1>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	108.6420	0.000	1	108.4795	0.077	8	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	108.4000	0.000	1	108.4795	0.077	8	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	108.4990	0.483	3	108.4795	0.077	8	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	108.5700	0.000	1	108.4795	0.077	8	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,4|C<3>}	108.3635	0.064	2	108.4795	0.077	8	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	107.7530	0.000	1	108.3244	0.179	13	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	108.5324	0.266	5	108.3244	0.179	13	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	108.2574	0.463	7	108.3244	0.179	13	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4435	0.095	2	108.3061	0.090	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.3654	0.271	5	108.3061	0.090	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.0205	0.448	2	108.3061	0.090	9	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.9750	0.000	1	108.9600	0.062	3	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.7040	0.000	1	108.9600	0.062	3	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	109.2010	0.000	1	108.9600	0.062	3	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.6990	0.000	1	108.6990	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|Si<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.3710	0.000	1	108.4086	0.090	8	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|Si<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4140	0.323	7	108.4086	0.090	8	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C){1|Se<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.1485	0.392	2	108.1485	0.154	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHHO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHHO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.3170	0.000	1	108.2590	0.007	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHHO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHHO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.2010	0.000	1	108.2590	0.007	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHHO)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHHO){1|Br<1>,1|Cl<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	107.5185	0.011	2	107.5185	0.000	2	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CIrNN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CIrNN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.5540	0.000	1	107.5540	0.000	1	108.4825	0.309	307	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]C){1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	110.8090	0.000	1	110.8090	0.000	1	110.8090	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(H){2|C<3>}	108.5280	0.000	1	108.5280	0.000	1	108.3230	0.154	3	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(H){2|C<3>}	108.5700	0.000	1	108.5700	0.000	1	108.3230	0.154	3	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)2(H){1|C<3>,1|N<2>}	107.8710	0.000	1	107.8710	0.000	1	108.3230	0.154	3	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	108.1800	0.000	1	108.1800	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.7170	0.000	1	109.7170	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.0194	0.206	5	110.0194	0.042	5	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.7570	0.000	1	109.7570	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.4050	0.000	1	109.5535	0.087	15	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.5641	0.303	14	109.5535	0.087	15	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.0095	0.220	2	109.8934	0.310	21	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.8178	0.546	17	109.8934	0.310	21	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.8300	0.000	1	109.8934	0.310	21	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	111.0110	0.000	1	109.8934	0.310	21	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O){1|N<3>,3|C<3>}	109.9360	0.000	1	109.9360	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	109.9290	0.000	1	109.9290	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.7610	0.215	2	109.7610	0.046	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.9510	0.000	1	109.9510	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.6300	0.000	1	109.6300	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.1430	0.591	2	110.1430	0.349	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O){1|C<4>,3|C<3>}	110.1020	0.000	1	110.1020	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.0570	0.089	2	110.0570	0.008	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.1570	0.000	1	109.1570	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.5980	0.000	1	109.5980	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.5375	0.117	2	109.5375	0.014	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.8878	0.511	12	109.9169	0.242	14	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.0915	0.462	2	109.9169	0.242	14	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.8010	0.000	1	109.8010	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|Cl<1>,1|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	108.9240	0.000	1	108.9240	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.8630	0.000	1	109.8630	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|F<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]C){1|C<3>,1|H<1>,1|O<1>,2|F<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.7850	0.986	2	109.7850	0.972	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	109.5590	0.000	1	109.5590	0.000	1	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|S<2>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.9750	0.103	2	110.1701	0.210	9	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.1080	0.117	2	110.1701	0.210	9	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.2300	0.000	1	110.1701	0.210	9	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.4250	0.000	1	110.1701	0.210	9	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.5700	0.516	3	110.1701	0.210	9	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,1|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	110.4990	0.000	1	110.4810	0.001	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	110.4630	0.000	1	110.4810	0.001	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	109.3355	0.114	2	109.3355	0.013	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.6167	0.127	3	109.6167	0.016	3	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	109.9005	0.169	2	109.9005	0.029	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CN[5a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CN[5a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	110.1655	0.074	2	110.1655	0.006	2	109.8264	0.234	99	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.3880	0.000	2	108.4167	0.002	3	108.0918	0.201	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|N<3>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.4740	0.000	1	108.4167	0.002	3	108.0918	0.201	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|N<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.6620	0.000	1	107.6620	0.000	1	108.0918	0.201	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](C[6a,6a]N[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6a](C[6a,6a]N[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.5470	0.000	1	107.5470	0.000	1	108.0918	0.201	5	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	108.8235	0.317	2	108.8235	0.101	2	108.8235	0.101	2	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(CH3)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(CH3){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	111.6620	0.000	1	111.6620	0.000	1	111.6620	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a,6a]-3:Ge[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]Ge[6a])(C[5a]C[5a]H)(CC3)	C[5a,6a](N[5a,6a]B[6a]C[5a])(Ge[6a]C[5a,6a]Cl)(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]Ge[6a])(C[5a]C[5a]H)(CC3){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a,6a](N[5a,6a]B[6a]C[5a])(Ge[6a]C[5a,6a]Cl)(N[5a]C[5a]C){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|Ge<3>,1|B<4>}	108.5395	0.226	2	108.5395	0.051	2	108.5395	0.051	2	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[3]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[3])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H){2|C<3>,6|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[3])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	109.6060	0.000	1	109.6060	0.000	1	109.6060	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6]C[6]2H){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	108.2895	0.021	2	108.2895	0.000	2	108.2895	0.000	2	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H){2|C<3>,2|C<4>,6|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	109.3427	0.402	4	109.3427	0.162	4	109.3427	0.162	4	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P){3|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	106.0637	0.992	3	106.0637	0.984	3	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	106.2570	0.000	1	106.1370	0.029	2	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	106.0170	0.000	1	106.1370	0.029	2	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	106.8360	0.000	1	106.6757	0.115	4	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	106.6223	0.394	3	106.6757	0.115	4	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2Ni)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2Ni){1|C<4>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(H){2|C<3>}	106.0100	0.000	1	106.0100	0.000	1	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2Pd)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2Pd){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	110.6120	0.000	1	110.6120	0.000	1	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PNNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PNNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	107.1463	0.106	6	107.1463	0.011	6	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PO3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PO3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	107.1760	0.000	1	107.1760	0.000	1	106.8802	1.227	18	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,2|C<3>,2|H<1>}	107.9330	0.000	1	107.9330	0.000	1	107.9330	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br){5|C<3>}	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]S)(H){4|C<3>}	108.8090	0.000	1	108.8090	0.000	1	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.7415	0.517	2	108.3138	0.507	23	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.8515	0.399	6	108.3138	0.507	23	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	108.5710	0.000	1	108.3138	0.507	23	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.5410	0.000	1	108.3138	0.507	23	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	108.7001	0.728	11	108.3138	0.507	23	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	108.4060	0.723	2	108.3138	0.507	23	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	108.0490	0.276	3	108.0490	0.076	3	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){2|C<4>,3|C<3>}	107.7590	0.000	1	108.0620	0.184	2	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){5|C<3>}	108.3650	0.000	1	108.0620	0.184	2	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(H){1|N<3>,3|C<3>}	107.0380	0.000	1	107.0380	0.000	1	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	107.8690	0.000	1	107.8690	0.000	1	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	107.5960	0.000	1	107.8317	0.818	6	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	108.8280	0.584	2	107.8317	0.818	6	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	106.9740	0.000	1	107.8317	0.818	6	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|O<2>,2|C<3>,2|C<4>}	106.8480	0.000	1	107.8317	0.818	6	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){2|C<4>,3|C<3>}	107.9160	0.000	1	107.8317	0.818	6	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<2>,3|C<3>}	108.9030	0.000	1	108.3167	0.259	3	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<3>,3|C<3>}	108.0590	0.000	1	108.3167	0.259	3	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){4|C<3>}	107.9880	0.000	1	108.3167	0.259	3	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.8295	0.210	2	107.8092	0.019	4	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.7160	0.000	1	107.8092	0.019	4	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.8620	0.000	1	107.8092	0.019	4	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H){2|C<3>}	109.4810	0.000	1	109.4810	0.000	1	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H){2|C<3>,2|C<4>}	108.4140	0.000	1	108.4140	0.000	1	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]Br)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]Br)(N[5a]C[5a]S){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.1270	0.000	1	107.1270	0.000	1	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]S){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.5270	0.000	1	107.5270	0.000	1	108.1444	0.489	48	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:I-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|H<1>,2|I<1>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I){2|C<3>}	107.7740	0.000	1	107.7740	0.000	1	107.7740	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O){2|C<3>}	109.8540	0.000	1	109.8540	0.000	1	109.8540	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.1965	0.914	2	107.1965	0.836	2	107.1965	0.836	2	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](C[5a]C[3x3,4,3x5,14x6]C[5a,6a])(N[5a]C[5a,6a]Si)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<5>,3|H<1>}	C[5a](C[5a]C[3x3,4,3x5,14x6]C[5a,6a])(N[5a]C[5a,6a]Si)(H){2|C<3>,4|B<6>}	105.8220	0.000	1	105.8220	0.000	1	105.6390	0.067	2	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]Si)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]Si)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	105.4560	0.000	1	105.4560	0.000	1	105.6390	0.067	2	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]C)(H){2|C<3>}	106.2740	0.000	1	106.2740	0.000	1	106.2740	0.000	1	108.6662	0.871	519	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCHH){1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.1199	0.414	8	106.1199	0.171	8	106.1199	0.171	8	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC){2|C<3>}	108.4365	0.093	2	108.5350	0.033	3	108.1378	0.412	6	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC){2|C<3>}	108.7320	0.000	1	108.5350	0.033	3	108.1378	0.412	6	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CN){2|C<3>}	107.3245	0.087	2	107.3245	0.008	2	108.1378	0.412	6	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|I<1>,2|H<1>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC){2|C<3>}	108.5730	0.000	1	108.5730	0.000	1	108.1378	0.412	6	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NS){2|C<3>}	110.7610	0.000	1	110.7610	0.000	1	110.4092	1.633	10	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS){2|C<3>}	111.7035	0.536	4	111.7035	0.287	4	110.4092	1.633	10	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NC){2|C<3>}	109.1325	0.141	2	109.1325	0.020	2	110.4092	1.633	10	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC){2|C<3>}	108.7020	0.000	1	108.7020	0.000	1	110.4092	1.633	10	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	109.8460	0.000	1	109.8460	0.000	1	110.4092	1.633	10	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS){2|C<3>}	109.7040	0.000	1	109.7040	0.000	1	110.4092	1.633	10	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]2H){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.3970	0.000	1	106.3970	0.000	1	106.3840	0.062	4	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.3797	0.306	3	106.3797	0.094	3	106.3840	0.062	4	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(OCu)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(OCu){2|C<3>}	109.7250	0.000	1	109.7250	0.000	1	109.7250	0.000	1	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC){2|C<3>}	108.5430	0.000	1	108.5430	0.000	1	107.7227	0.828	3	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SS){2|C<3>}	107.3125	0.804	2	107.3125	0.646	2	107.7227	0.828	3	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.5620	1.166	6	106.5620	1.359	6	106.1444	0.552	25	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]2H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.5230	0.000	1	106.5230	0.000	1	106.1444	0.552	25	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	106.2020	0.177	3	105.9850	0.405	12	106.1444	0.552	25	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	105.9127	0.725	9	105.9850	0.405	12	106.1444	0.552	25	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	105.9823	0.257	6	105.9823	0.066	6	106.1444	0.552	25	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN){2|C<3>}	106.8600	0.000	1	106.8600	0.000	1	106.8600	0.000	1	107.2548	3.303	58	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(CH3)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,7|C<3>}	109.1050	0.000	1	109.1050	0.000	1	109.1050	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H){1|H<1>,3|C<3>}	113.6020	0.000	1	113.6020	0.000	1	113.6020	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]HH){6|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.3500	0.173	2	108.3500	0.030	2	108.3500	0.030	2	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]HH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|N<3>,2|C<4>,3|C<3>}	108.3220	0.000	1	108.3220	0.000	1	108.3220	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|N<3>,4|C<3>}	108.2930	0.000	1	108.2930	0.000	1	108.2867	0.037	4	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|N<3>,4|C<3>}	108.2380	0.311	2	108.2380	0.097	2	108.2867	0.037	4	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CH3){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	108.3780	0.000	1	108.3780	0.000	1	108.2867	0.037	4	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	108.0810	0.000	1	108.0810	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH){4|C<3>}	107.9073	0.327	4	107.9073	0.107	4	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO){2|C<3>}	108.4290	0.000	1	108.4290	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO){2|C<3>}	108.2810	0.000	1	108.2810	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC){2|C<3>}	108.4460	0.000	1	108.4460	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	108.5880	0.000	1	108.5880	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN){1|N<3>,3|C<3>}	110.0790	0.000	1	110.0790	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	108.0260	0.000	1	108.0260	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	107.7783	0.140	3	107.7783	0.020	3	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	108.5890	0.000	1	108.1795	0.335	2	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	107.7700	0.000	1	108.1795	0.335	2	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	108.2975	0.049	2	108.2975	0.002	2	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H){2|C<3>}	108.7000	0.000	1	108.7000	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	108.1820	0.000	1	108.5505	0.144	4	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	108.3930	0.000	1	108.5505	0.144	4	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	108.8135	0.364	2	108.5505	0.144	4	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	107.9220	0.000	1	107.9220	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO){2|C<3>}	107.7970	0.000	1	107.7970	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO){1|H<1>,1|N<3>,3|C<3>}	108.4750	0.000	1	108.4750	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC){4|C<3>}	109.0080	0.000	1	109.0080	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	108.0330	0.000	1	108.0330	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	108.0650	0.201	2	108.0650	0.040	2	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	108.5480	0.000	1	108.5480	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	108.1310	0.267	2	108.1310	0.071	2	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	108.0080	0.000	1	108.0080	0.000	1	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	108.8923	0.402	6	108.8923	0.161	6	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	107.8535	0.042	2	107.8535	0.002	2	108.3332	0.271	42	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCCH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.8990	0.000	1	108.8990	0.000	1	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.1045	0.141	2	108.5997	0.745	3	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.5900	0.000	1	108.5997	0.745	3	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<2>,2|H<1>,6|C<3>}	108.5760	0.000	1	108.7390	0.053	2	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,6|C<3>}	108.9020	0.000	1	108.7390	0.053	2	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.6030	0.000	1	108.2915	0.194	2	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	107.9800	0.000	1	108.2915	0.194	2	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[3]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[3]HH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	108.8200	0.000	1	108.8200	0.000	1	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.8736	0.338	11	107.8736	0.114	11	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.0730	0.449	3	108.0730	0.201	3	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.6450	0.000	1	108.6450	0.000	1	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.0430	0.000	1	108.0430	0.000	1	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.2510	0.000	1	108.8364	0.149	10	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.6793	0.574	3	108.8364	0.149	10	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.8458	0.295	6	108.8364	0.149	10	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]N[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]N[6a]2){1|C<4>,4|C<3>}	108.5270	0.033	2	108.5270	0.001	2	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.4560	0.000	1	108.4560	0.000	1	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|F<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.6820	0.000	1	108.7275	0.004	2	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.7730	0.000	1	108.7275	0.004	2	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.5100	0.393	2	108.4760	0.053	5	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.4533	0.166	3	108.4760	0.053	5	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.2396	0.329	5	109.2396	0.108	5	108.5001	0.303	50	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S){4|C<3>}	107.6540	0.000	1	107.6540	0.000	1	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	107.8890	0.000	1	107.8890	0.000	1	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	107.8660	0.000	1	107.8660	0.000	1	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	107.8080	0.581	2	107.8080	0.338	2	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	107.2950	0.000	1	107.2950	0.000	1	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS){1|N<3>,3|C<3>}	107.9530	0.238	3	107.9530	0.057	3	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS){1|S<2>,3|C<3>}	107.4760	0.000	1	107.4760	0.000	1	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	107.5197	0.171	3	107.5197	0.029	3	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	110.4310	0.000	1	109.1815	3.123	2	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	107.9320	0.000	1	109.1815	3.123	2	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	108.0510	0.000	1	108.0510	0.000	1	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	107.6380	0.129	2	107.6380	0.017	2	107.8836	0.480	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6])(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	107.8150	0.000	1	107.8150	0.000	1	107.8150	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	106.7570	0.000	1	106.7570	0.000	1	106.7570	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	108.0225	0.704	2	108.0225	0.495	2	108.0225	0.495	2	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,3|C<3>}	107.2580	0.000	1	107.2580	0.000	1	107.2580	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){1|C<3>,1|N<3>}	107.3430	0.000	1	107.3430	0.000	1	107.2465	0.019	2	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO){1|C<3>,1|N<3>}	107.1500	0.000	1	107.1500	0.000	1	107.2465	0.019	2	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3){6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	107.9670	0.000	1	107.9670	0.000	1	107.9670	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5]C[5]N[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5]C[5]N[5]H){1|S<4>,4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	107.7760	0.000	1	107.7760	0.000	1	107.7760	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH){1|H<1>,2|C<3>,2|C<4>}	108.4870	0.000	1	108.4870	0.000	1	108.4870	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6]C[6]2H){1|O<2>,4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	108.2450	0.000	1	108.2450	0.000	1	108.2450	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5,5a,6a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5,5a,6a]C[5,5a]C[5,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5,5a]C[5,5a,6a]C[5])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5,5a,6a]C[5,5a]C[5,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a,6a]C[5])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	107.4960	0.000	1	107.4960	0.000	1	107.4960	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	106.5100	0.000	1	106.5100	0.000	1	106.5100	0.000	1	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	107.3513	0.228	3	107.9821	0.398	7	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	108.4553	0.256	4	107.9821	0.398	7	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C){2|C<3>}	106.4830	0.000	1	106.4830	0.000	1	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	108.5955	0.067	2	108.5955	0.005	2	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	106.6510	0.000	1	106.6510	0.000	1	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O){4|C<3>}	106.6890	0.000	1	106.6890	0.000	1	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O){2|C<3>}	107.4235	0.317	2	107.4235	0.101	2	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	107.9370	0.393	2	107.9370	0.155	2	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO){2|C<3>}	107.2350	0.000	1	107.2350	0.000	1	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	106.8710	0.000	1	106.8710	0.000	1	107.6509	0.561	18	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.2380	0.000	1	106.2380	0.000	1	106.9337	0.443	7	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	106.9030	0.257	2	107.0247	0.178	4	106.9337	0.443	7	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.5980	0.000	1	107.0247	0.178	4	106.9337	0.443	7	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	106.6950	0.000	1	107.0247	0.178	4	106.9337	0.443	7	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	107.9810	0.000	1	107.9810	0.000	1	106.9337	0.443	7	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.2180	0.000	1	106.2180	0.000	1	106.9337	0.443	7	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH){4|C<3>}	107.5235	0.179	2	107.5235	0.032	2	107.4227	0.047	3	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH){2|C<3>}	107.2210	0.000	1	107.2210	0.000	1	107.4227	0.047	3	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiC[6a]2N[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiC[6a]2N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	106.5785	0.414	2	106.5785	0.171	2	106.4337	0.061	6	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	106.3612	0.153	4	106.3612	0.023	4	106.4337	0.061	6	108.0949	0.779	166	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:B-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]B)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(BF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]B)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(BF3){2|C<3>}	110.0965	0.073	2	110.3993	0.278	3	110.3993	0.278	3	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:B-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]B)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(BF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]B)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|B<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(BF3){2|C<3>}	111.0050	0.000	1	110.3993	0.278	3	110.3993	0.278	3	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	107.6830	0.000	1	107.6830	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	108.5085	0.112	2	108.7097	0.128	3	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	109.1120	0.000	1	108.7097	0.128	3	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]CH){2|C<3>}	109.0110	0.074	2	109.0110	0.005	2	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]HH){2|C<3>}	109.4280	0.000	1	109.4280	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	108.6640	0.000	1	108.9875	0.209	2	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	109.3110	0.000	1	108.9875	0.209	2	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(CH3){4|C<3>}	109.9215	0.142	2	109.9215	0.020	2	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN){2|C<3>}	107.4320	0.000	1	107.4320	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	108.5590	0.000	1	108.5590	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]2H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	108.4180	0.000	1	108.4180	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	108.9265	0.279	4	109.0058	0.090	5	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	109.3230	0.000	1	109.0058	0.090	5	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CH3){4|C<3>}	109.4630	0.000	1	109.4630	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	108.9020	0.000	1	108.9020	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	109.6000	0.000	1	109.6000	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	108.2640	0.000	1	108.2640	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS){2|C<3>}	108.7650	0.000	1	108.7650	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]C[6a]H){2|C<3>}	108.4260	0.000	1	108.4260	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	108.3580	1.969	2	108.3580	3.875	2	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	108.8530	0.392	13	109.1069	0.299	23	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	109.4370	0.558	10	109.1069	0.299	23	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS){2|C<3>}	109.1550	0.165	3	109.1550	0.027	3	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	108.9470	0.000	1	109.2393	0.051	9	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3){1|C<4>,3|C<3>}	109.2062	0.202	5	109.2393	0.051	9	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3){4|C<3>}	109.3920	0.206	3	109.2393	0.051	9	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CC[6a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CC[6a]CH){1|C<4>,1|H<1>,3|C<3>}	108.4950	0.000	1	108.4950	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	108.2710	0.000	1	108.2710	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO){2|C<3>}	107.9170	0.000	1	107.9170	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	109.4542	0.320	6	109.4542	0.102	6	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|S<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	109.4820	0.000	1	109.4820	0.000	1	109.0225	0.362	72	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6,6]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(CH3){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6,6]2H){6|C<3>}	108.8600	0.000	1	108.8600	0.000	1	108.8600	0.000	1	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6]2O){4|C<3>}	108.7500	0.000	1	108.7500	0.000	1	108.5060	0.106	3	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6a]2O){4|C<3>}	108.6310	0.000	1	108.6310	0.000	1	108.5060	0.106	3	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(PCHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|P<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(PCHO){2|C<3>}	108.1370	0.000	1	108.1370	0.000	1	108.5060	0.106	3	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Si-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	109.5020	0.000	1	109.5020	0.000	1	109.6007	0.034	7	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Si-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC){2|C<3>}	109.6172	0.197	6	109.6172	0.039	6	109.6007	0.034	7	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]C){1|C<3>,1|C<4>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){1|C<3>,1|N<3>}	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[3]-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[3]C[3]2H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[3])	C[5a](N[5a]C[5a,6a]C[3])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[3]C[3]2H){4|C<3>,4|H<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[3]){1|C<2>,2|H<1>,3|C<4>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[3])(C[5a]C[5a,6a]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	109.5890	0.000	1	109.5890	0.000	1	109.5890	0.000	1	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:Si-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(C[6]C[6]2Cr)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(C[6]C[6]2Cr){2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|Cr<9>,1|Si<4>,1|C<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(SiC3){1|Cr<9>,2|C<3>,2|C<4>}	109.7820	0.000	1	109.7820	0.000	1	109.7820	0.000	1	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(PC[6a]2Rh)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(CC[5a]2Rh)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(PC[6a]2Rh){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(CC[5a]2Rh){2|C<3>}	107.9480	0.236	3	107.9480	0.056	3	107.9480	0.056	3	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Cr)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[6a]2Cr)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Cr){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[6a]2Cr){2|C<3>}	107.7810	0.000	1	107.7810	0.000	1	107.1149	0.097	19	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Cu)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Cu)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Cu){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Cu){2|C<3>}	107.3240	0.482	2	107.3240	0.233	2	107.1149	0.097	19	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Rh)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Rh)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Rh){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Rh){2|C<3>}	106.9990	0.178	10	106.9990	0.032	10	107.1149	0.097	19	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Ru)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Ru)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Ru){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Ru){2|C<3>}	106.9750	0.267	3	106.9750	0.071	3	107.1149	0.097	19	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PN[5a]2Ru)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[6a]2Ru)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PN[5a]2Ru){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[6a]2Ru){2|C<3>}	107.2800	0.377	3	107.2800	0.142	3	107.1149	0.097	19	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO){4|C<3>}	107.8220	0.000	1	107.8220	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	107.9000	0.000	1	107.9000	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	108.2333	0.382	3	108.2333	0.146	3	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	107.9340	0.212	2	107.9340	0.045	2	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	108.1270	0.000	1	108.1270	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH){2|C<3>}	108.4510	0.000	1	108.4510	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H){2|C<3>}	107.6150	0.000	1	107.6150	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	108.1813	0.338	4	108.1813	0.114	4	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	108.9560	0.000	1	108.3494	0.165	5	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	108.1507	0.293	3	108.3494	0.165	5	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	108.3390	0.000	1	108.3494	0.165	5	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[5a]HH){2|C<3>}	107.5890	0.000	1	107.5890	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	107.3600	0.000	1	108.0403	0.217	4	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	108.2670	0.133	3	108.0403	0.217	4	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	107.1430	0.000	1	107.1430	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	108.4057	0.355	3	108.1708	0.354	23	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	107.0500	0.000	1	108.1708	0.354	23	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	107.7334	0.349	5	108.1708	0.354	23	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	108.3568	0.568	14	108.1708	0.354	23	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	107.8980	0.000	1	108.1317	0.114	4	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	108.2097	0.366	3	108.1317	0.114	4	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	108.5535	0.144	2	108.5535	0.021	2	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	108.6320	0.566	2	108.6320	0.320	2	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN[5]HH){2|C<3>}	107.5330	0.000	1	107.5330	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	108.2830	0.000	1	108.1253	0.021	3	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	108.0465	0.067	2	108.1253	0.021	3	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH){4|C<3>}	108.4120	0.000	1	108.4120	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	106.8180	0.000	1	106.8180	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O){2|C<3>}	107.7420	0.000	1	107.7420	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	107.9540	0.209	2	107.9540	0.044	2	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	107.3240	0.000	1	107.3240	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	108.0260	0.000	1	108.0260	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	108.6850	0.000	1	108.6850	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH){2|C<3>}	107.3420	0.000	1	107.3420	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	107.4960	0.000	1	107.4960	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	108.4800	0.000	1	108.4800	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	108.4770	0.000	1	108.4770	0.000	1	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	108.1550	0.303	2	108.1550	0.092	2	108.1028	0.250	74	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[3]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[3]C[3]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[3]C[3]2H){2|C<3>,4|H<1>}	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H){1|C<4>,2|H<1>,4|C<3>}	107.1070	0.000	1	107.1740	0.009	2	107.1740	0.009	2	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H){1|H<1>,2|C<4>,4|C<3>}	107.2410	0.000	1	107.1740	0.009	2	107.1740	0.009	2	108.4617	0.758	188	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	4:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[6]C[6,6a]N[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[6]C[6,6a]N[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,5|C<3>}	107.8640	0.000	1	107.8640	0.000	1	107.8640	0.000	1	107.8640	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<3>,1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|O<2>,3|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	109.1130	0.000	1	109.1130	0.000	1	109.6510	0.063	12	109.6510	0.063	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|Cl<1>,2|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	109.6090	0.000	1	109.6090	0.000	1	109.6510	0.063	12	109.6510	0.063	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|B<3>,2|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	109.5300	0.000	1	109.6545	0.031	2	109.6510	0.063	12	109.6510	0.063	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|P<3>,2|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	109.7790	0.000	1	109.6545	0.031	2	109.6510	0.063	12	109.6510	0.063	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	109.7730	0.177	7	109.7730	0.031	7	109.6510	0.063	12	109.6510	0.063	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|P<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){3|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	109.3700	0.000	1	109.3700	0.000	1	109.6510	0.063	12	109.6510	0.063	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:5:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:B-5:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2RuH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(BN[5a]2RuH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]B)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	105.7982	1.051	5	105.7982	1.104	5	105.7982	1.104	5	105.7982	1.104	5	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[4,5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4,5]C[4,5]C[4]O[5])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[4,5]C[5a])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[4,5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4,5]C[4,5]C[4]O[5])(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[4,5]C[5a])(N[6a]C[6a]){1|N<2>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[4,5])(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>}	105.8950	0.000	1	105.8950	0.000	1	105.8950	0.000	1	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[4]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:D-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4]C[4]O[4]D)(C[5a]N[5a]D)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[4])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(D)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4]C[4]O[4]D)(C[5a]N[5a]D){1|C<4>,2|C<3>,2|D<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[4])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|D<1>}	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(D){1|C<3>,1|C<4>,1|D<1>,1|N<2>,1|O<2>}	105.4510	0.000	1	105.4510	0.000	1	105.4510	0.000	1	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[4]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4]C[4]O[4]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[4])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4]C[4]O[4]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[4])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.1800	0.000	1	105.5270	0.853	2	105.5270	0.853	2	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[4]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4]C[4]O[4]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[4])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[4]C[4]O[4]H)(C[5a]N[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[4])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	104.8740	0.000	1	105.5270	0.853	2	105.5270	0.853	2	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[3,5]C[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[3,5]C[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.9880	0.021	2	105.9517	0.004	3	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[3,5]C[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[3,5]C[5]H)(C[5a]N[5a]H){2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.8790	0.000	1	105.9517	0.004	3	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[4,5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[4,5]O[5]H)(C[5a]N[5a]H){1|F<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.2120	0.000	1	105.6990	0.490	3	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[4,5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[4,5]O[5]H)(C[5a]N[5a]H){1|H<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.9830	0.000	1	105.6990	0.490	3	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[4,5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[4,5]O[5]H)(C[5a]N[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	104.9020	0.000	1	105.6990	0.490	3	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5,5]C[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5,5]C[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	105.6800	0.034	2	105.6800	0.001	2	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5,5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5,5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.2960	0.000	1	105.2960	0.000	1	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.0240	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|F<1>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.0250	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|F<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>,2|O<2>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.8660	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.5360	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.8329	0.315	10	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.7017	0.697	3	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.0517	0.665	3	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.6550	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.4090	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){2|Cl<1>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.9740	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.6446	0.463	8	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.4370	0.135	3	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){2|Cl<1>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.7470	0.000	1	105.9512	0.275	35	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]Se[5]C[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]Se[5]C[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|Se<2>,1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|Se<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	105.5090	0.000	1	105.5865	0.012	2	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]Se[5]C[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]Se[5]C[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|Se<2>,1|C<4>,1|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|Se<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	105.6640	0.000	1	105.5865	0.012	2	105.8929	0.250	46	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]O){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|H<1>,1|O<2>,2|N<3>,2|O<1>}	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	114.1480	0.000	1	114.1480	0.000	1	114.1480	0.000	1	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.5040	0.256	2	105.7383	0.197	3	105.1550	0.520	12	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	106.2070	0.000	1	105.7383	0.197	3	105.1550	0.520	12	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){2|Cl<1>,1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	104.8195	0.422	2	104.8195	0.178	2	105.1550	0.520	12	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	104.5270	0.626	4	105.0009	0.622	7	105.1550	0.520	12	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.2860	0.000	1	105.0009	0.622	7	105.1550	0.520	12	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){1|Cl<1>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.8060	0.529	2	105.0009	0.622	7	105.1550	0.520	12	105.8648	1.498	63	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:C-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.8630	0.000	1	105.8630	0.000	1	105.8630	0.000	1	105.8630	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NOO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]N){1|F<1>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NOO){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	101.4420	0.000	1	101.4420	0.000	1	101.4420	0.000	1	101.4420	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C[5])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|N<2>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C[5])(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|C<4>}	108.0430	0.000	1	108.0430	0.000	1	108.0430	0.000	1	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.0760	0.362	2	108.0760	0.131	2	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|Br<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Br<1>,1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	109.0630	0.000	1	109.0630	0.000	1	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.4240	0.000	1	108.4875	0.008	2	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.5510	0.000	1	108.4875	0.008	2	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Cl<1>,1|C<4>,1|N<2>,1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.8230	0.000	1	107.8230	0.000	1	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|F<1>,1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.5370	0.000	1	108.5427	0.071	3	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.2800	0.000	1	108.5427	0.071	3	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>,2|F<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.8110	0.000	1	108.5427	0.071	3	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.9060	0.000	1	108.1337	0.151	6	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.9250	0.000	1	108.1337	0.151	6	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.7120	0.000	1	108.1337	0.151	6	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.0930	0.000	1	108.1337	0.151	6	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|N<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.5830	0.280	2	108.1337	0.151	6	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|F<1>,1|H<1>,1|I<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.7010	0.000	1	108.0420	0.165	3	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|H<1>,1|I<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.9340	0.000	1	108.0420	0.165	3	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|I<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.4910	0.000	1	108.0420	0.165	3	108.2538	0.168	18	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.8080	0.000	1	108.3035	0.509	2	108.2485	0.284	4	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.7990	0.000	1	108.3035	0.509	2	108.2485	0.284	4	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|H<1>,1|I<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	107.7870	0.000	1	108.1935	0.330	2	108.2485	0.284	4	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|I<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	108.6000	0.000	1	108.1935	0.330	2	108.2485	0.284	4	108.2437	0.170	23	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[3x6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[3x6]C[6,6]3)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[3x6]C[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[3x6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[3x6]C[6,6]3)(C[5a]N[5a]H){2|C<3>,3|C<4>,7|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[3x6]C[5a])(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[3x6])(N[5a]C[5a,6a])(H){2|C<3>,3|C<4>}	105.3160	0.000	1	105.3160	0.000	1	105.3160	0.000	1	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:Cl-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]Cl)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(Cl)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]Cl){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(Cl){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	104.9500	0.000	1	104.9500	0.000	1	104.9500	0.000	1	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]C[5])(C[6a]N[6a]Cl)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]C[5])(C[6a]N[6a]Cl){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	104.5765	0.340	2	104.5765	0.116	2	105.5554	1.397	5	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.4400	0.000	1	107.4400	0.000	1	105.5554	1.397	5	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]N)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]N){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	105.5970	0.000	1	105.5970	0.000	1	105.5554	1.397	5	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]C[5])(C[6a]N[6a]O)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]C[5])(C[6a]N[6a]O){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	105.5870	0.000	1	105.5870	0.000	1	105.5554	1.397	5	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]2N[5a])(C[5a]O[5a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]2N[5a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	107.0035	0.018	2	107.0035	0.000	2	106.9192	0.032	5	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]N[5a]2)(C[5a]O[5a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]N[5a]2)(C[5a]O[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	106.8630	0.226	3	106.8630	0.051	3	106.9192	0.032	5	106.0532	1.133	12	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(CC[3,3,4,4]HH)(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(CC[3,3,4,4]HH)(C[5a]N[5a]N){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NH){1|C<3>,1|N<3>}	106.5430	0.000	1	106.5430	0.000	1	106.5430	0.000	1	106.5430	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]O[5]H)(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]O[5]H)(C[5a]C[6a]N[5a]){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|O<2>,2|H<1>,6|C<3>}	106.6590	0.000	1	106.6590	0.000	1	106.6590	0.000	1	106.6590	0.000	1	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]H)(C[5a]C[5a]H){2|C<4>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	108.1160	0.000	1	108.1160	0.000	1	107.9755	0.148	6	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]C[5a]H){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	107.9360	0.000	1	107.9360	0.000	1	107.9755	0.148	6	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]N[5])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]N[5])(C[5a]C[5a]H){1|C<4>,2|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|N<3>,4|C<3>}	107.7310	0.000	1	107.7310	0.000	1	107.9755	0.148	6	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	107.7410	0.000	1	107.7410	0.000	1	107.9755	0.148	6	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H){1|S<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	107.6490	0.000	1	107.6490	0.000	1	107.9755	0.148	6	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|I<1>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|I<1>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.6800	0.000	1	108.6800	0.000	1	107.9755	0.148	6	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]C)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]C){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	108.9230	0.000	1	108.9230	0.000	1	108.9230	0.000	1	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	108.5835	0.409	2	108.3060	0.315	3	108.5145	0.384	4	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	107.7510	0.000	1	108.3060	0.315	3	108.5145	0.384	4	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]C[5a]H){1|Mo<10>,1|C<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	109.1400	0.000	1	109.1400	0.000	1	108.5145	0.384	4	108.2576	0.307	11	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Zr)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Zr)(C[5a]C[5a]C){2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|Zr<12>,1|C<3>,2|H<1>,4|C<4>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CH3){1|Zr<12>,2|C<3>,2|C<4>}	107.6350	0.000	1	107.6350	0.000	1	108.0855	0.406	2	108.0855	0.406	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]C){3|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	108.5360	0.000	1	108.5360	0.000	1	108.0855	0.406	2	108.0855	0.406	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	5:3:3:	3:3:3:	3:2:1:	Si[5,6]-5:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](Si[5,6]N[5,6]C[6a]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O)	N[5a](Si[5,6]N[5,6]C[6a]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O){1|N<3>,2|O<2>,3|C<3>}	107.0730	0.195	2	107.0730	0.038	2	107.0730	0.038	2	107.0730	0.038	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	6:3:3:	3:3:3:	3:2:1:	B[5x3,5x5,20x6]-6:C[5a,6a]-3:C[5a]-3:	N[5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(N[5a]C[5a,6a])(H)	N[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<6>,2|C<3>,4|B<6>,6|H<1>}	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<3>,1|C<6>,3|H<1>,4|B<6>}	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(N[5a]C[5a,6a])(H){1|C<6>,2|C<3>,4|B<6>}	104.4700	0.000	1	104.4700	0.000	1	104.4700	0.000	1	105.6145	2.620	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	6:3:3:	3:3:3:	3:2:1:	Si[5,6]-6:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](Si[5,6]N[5,6]C[6a]N[5]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O)	N[5a](Si[5,6]N[5,6]C[6a]N[5]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){10|C<3>,1|H<1>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|H<1>,2|N<3>,2|O<2>}	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O){2|N<3>,2|O<2>,3|C<3>}	106.7590	0.000	1	106.7590	0.000	1	106.7590	0.000	1	105.6145	2.620	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	6:3:3:	3:3:3:	3:3:1:	B[5x3,5x5,20x6]-6:C[5a,6a]-3:C[5a]-3:	N[5a]-3:C[5a,6a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a]C[5a,6a]H)(H)	N[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<6>,2|C<3>,4|B<6>,7|H<1>}	C[5a,6a](N[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|C<6>,4|B<6>,4|H<1>}	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a]C[5a,6a]H)(H){1|C<6>,2|C<3>,4|B<6>}	106.6640	0.147	2	106.6640	0.022	2	106.6640	0.022	2	106.6640	0.022	2	107.9533	2.568	4365	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5,5a]	3:3:4:	3:3:3:	3:3:2:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6]-3:	N[5,5a]-3:N[5a]-3:S[5]-2:	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6])(CH3)	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a]C)(C[6]C[6]2)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5])	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6])(CH3){1|H<1>,4|C<3>}	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a]C)(C[6]C[6]2){1|C<2>,1|S<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5]){1|C<3>,3|H<1>}	108.0130	0.000	1	108.0130	0.000	1	108.0130	0.000	1	108.0130	0.000	1	108.0130	0.000	1	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,5a]	3:3:1:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,5a]H)(C[6a]C[6a]2)	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])(H){1|N<2>,5|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,4|C<3>}	106.5450	0.000	1	106.5450	0.000	1	106.5450	0.000	1	106.5450	0.000	1	107.0813	0.193	32	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,3|H<1>}	106.3710	0.000	1	106.3710	0.000	1	106.3710	0.000	1	106.3710	0.000	1	107.0813	0.193	32	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a]O[5a])(C[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2){1|C<2>,1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a]O[5a])(C[5a]C[5a,5a]C){1|H<1>,1|N<3>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[5a]C[5a,6a]C){1|C<2>,5|C<3>}	106.4350	0.000	1	106.4350	0.000	1	106.4350	0.000	1	107.1228	0.177	30	107.0813	0.193	32	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6]C[6]2)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6])(C[6a]C[6a]2){1|N<3>,4|H<1>,5|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6]C[6]2){2|H<1>,2|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	106.7278	0.290	4	106.7278	0.084	4	106.7278	0.084	4	107.1228	0.177	30	107.0813	0.193	32	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<3>,4|H<1>,5|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	107.0014	0.342	13	107.2136	0.149	25	107.2136	0.149	25	107.1228	0.177	30	107.0813	0.193	32	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<3>,4|H<1>,5|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	107.4434	0.296	12	107.2136	0.149	25	107.2136	0.149	25	107.1228	0.177	30	107.0813	0.193	32	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6,6a]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6,6a]C[5a,6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	N[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|C<4>,4|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[5a,6a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|N<2>,3|C<4>,4|C<3>}	109.6760	0.000	1	109.6760	0.000	1	109.6760	0.000	1	109.5413	0.025	3	109.3266	0.099	5	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,4|H<1>,6|C<3>}	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6]C[6a])(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|O<1>,3|C<4>,4|C<3>}	109.5800	0.000	1	109.5800	0.000	1	109.5800	0.000	1	109.5413	0.025	3	109.3266	0.099	5	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C[5])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,4|H<1>,6|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(C[6]C[6]HH){1|O<1>,3|C<4>,4|C<3>}	109.3680	0.000	1	109.3680	0.000	1	109.3680	0.000	1	109.5413	0.025	3	109.3266	0.099	5	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6]	3:3:4:	3:3:3:	4:3:3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[6]-4:C[5a,6]-3:N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]2)	C[5a,6](C[6]C[6,6a]C[6a]C)(C[5a,6]C[5a]C[6])(N[5a]C[5a]C)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,6|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a,6](C[6]C[6,6a]C[6a]C)(C[5a,6]C[5a]C[6])(N[5a]C[5a]C){1|O<1>,6|C<3>}	108.9790	0.000	1	108.9790	0.000	1	108.9790	0.000	1	108.9790	0.000	1	109.3266	0.099	5	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6]	3:3:4:	4:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[5])(CCHH)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]C)(C[6]C[6]CH)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[5])(CCHH){1|O<2>,3|H<1>,4|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<3>,2|H<1>,3|C<4>}	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]C)(C[6]C[6]CH){3|H<1>,4|C<4>}	109.0300	0.000	1	109.0300	0.000	1	109.0300	0.000	1	109.0300	0.000	1	109.3266	0.099	5	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Br<1>,1|C<4>,2|C<3>}	107.9120	0.000	1	107.1005	1.317	2	107.1005	1.317	2	107.1005	1.317	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|H<1>}	106.2890	0.000	1	107.1005	1.317	2	107.1005	1.317	2	107.1005	1.317	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|Tb<12>,1|H<1>,1|O<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	108.0910	0.000	1	108.0910	0.000	1	107.4210	0.898	2	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]N[6]){1|Mn<6>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	106.7510	0.000	1	106.7510	0.000	1	107.4210	0.898	2	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.4370	0.000	1	107.4370	0.000	1	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Br<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	106.8070	0.000	1	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	107.8090	0.000	1	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.0887	1.037	6	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	106.8545	0.026	2	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.0540	0.000	1	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.0665	0.241	2	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|I<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.0540	0.000	1	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.1710	0.158	2	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.5355	0.313	8	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	105.7060	0.000	1	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.3268	0.393	26	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.0170	0.174	2	107.2445	0.278	53	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|O<1>,2|C<3>,2|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){2|C<3>,2|C<4>}	106.2570	0.000	1	106.2570	0.000	1	107.2301	0.287	55	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N[5]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2){1|Se<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	105.8380	0.523	2	105.8380	0.274	2	105.8380	0.274	2	107.1894	0.354	59	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:2:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	104.8000	0.000	1	104.8000	0.000	1	104.8000	0.000	1	104.8000	0.000	1	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	106.8610	0.000	1	106.8610	0.000	1	106.6393	0.266	9	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	106.2660	0.000	1	106.2660	0.000	1	106.6393	0.266	9	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	106.5514	0.253	5	106.5514	0.064	5	106.6393	0.266	9	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|C<3>,1|O<1>,3|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){2|C<3>,2|C<4>}	106.0780	0.000	1	106.0780	0.000	1	106.6393	0.266	9	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|B<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.7920	0.000	1	107.7920	0.000	1	106.6393	0.266	9	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.5060	0.000	1	107.5060	0.000	1	107.0242	0.217	5	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	106.5265	0.071	2	106.5265	0.005	2	107.0242	0.217	5	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	107.2810	0.048	2	107.2810	0.002	2	107.0242	0.217	5	106.7768	0.267	14	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]N[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]N[6a]){4|C<3>}	109.3450	0.000	1	109.3450	0.000	1	108.7840	0.171	4	108.8610	0.158	5	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	108.5970	0.216	3	108.5970	0.047	3	108.7840	0.171	4	108.8610	0.158	5	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	109.1690	0.000	1	109.1690	0.000	1	109.1690	0.000	1	108.8610	0.158	5	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	110.0720	0.000	1	110.0720	0.000	1	109.4643	0.353	3	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	109.1605	0.390	2	109.1605	0.152	2	109.4643	0.353	3	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[4]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2){1|C<4>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	109.2060	0.000	1	109.2060	0.000	1	109.2060	0.000	1	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|C<3>,1|N<2>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2){1|C<3>,1|N<2>,2|C<4>,2|O<1>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	108.3720	0.086	2	108.3720	0.007	2	108.3720	0.007	2	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	109.2960	0.000	1	109.2960	0.000	1	108.7447	0.580	3	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2){1|C<4>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	108.4690	0.839	2	108.4690	0.703	2	108.7447	0.580	3	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	110.1890	0.000	1	110.1890	0.000	1	109.7490	0.217	4	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	109.6380	0.000	1	109.6380	0.000	1	109.7490	0.217	4	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	109.5845	0.626	2	109.5845	0.392	2	109.7490	0.217	4	109.1979	0.494	13	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.5190	0.000	1	109.5190	0.000	1	109.5190	0.000	1	109.3750	0.188	6	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]2C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]2C){1|N<4>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.6705	0.303	2	109.6705	0.092	2	109.6705	0.092	2	109.3750	0.188	6	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2C){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	108.8910	0.000	1	108.8910	0.000	1	109.1300	0.235	3	109.3750	0.188	6	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H){1|C<4>,1|N<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.6880	0.000	1	109.2495	0.385	2	109.1300	0.235	3	109.3750	0.188	6	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	108.8110	0.000	1	109.2495	0.385	2	109.1300	0.235	3	109.3750	0.188	6	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C[6a])(C[5]C[6a]C[5]N[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[5]C[6a]C[5]N[5])(N[5a]C[5a,6a]H){1|H<1>,1|O<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,5,6]-4:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5,6]N[5a])(H)	C[5a](C[5,5,6]C[5,5,6]C[5,6]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5,6]N[5a])(H){1|O<1>,2|N<3>,3|C<4>}	C[5a](C[5,5,6]C[5,5,6]C[5,6]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<3>,4|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<3>,3|C<4>}	106.2820	0.000	1	106.2820	0.000	1	106.2820	0.000	1	106.2820	0.000	1	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,6]C[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	108.3370	0.000	1	108.3370	0.000	1	108.3370	0.000	1	108.3370	0.000	1	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]C[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]C[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	109.6570	0.000	1	109.6570	0.000	1	109.6570	0.000	1	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|H<1>,3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.1940	0.144	2	109.1940	0.021	2	109.1501	0.170	7	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	108.6350	0.000	1	108.8565	0.098	2	109.1501	0.170	7	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.0780	0.000	1	108.8565	0.098	2	109.1501	0.170	7	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,5|C<3>}	C[5a](C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.4720	0.000	1	109.4720	0.000	1	109.1501	0.170	7	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]N[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5]N[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.2390	0.778	2	109.2390	0.605	2	109.1501	0.170	7	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){3|C<3>,4|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	109.9337	0.525	3	109.9337	0.276	3	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.9580	0.000	1	109.2626	0.136	7	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.1300	0.000	1	109.2626	0.136	7	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.3915	0.028	2	109.2626	0.136	7	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	108.9550	0.223	2	109.2626	0.136	7	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<4>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.0570	0.000	1	109.2626	0.136	7	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.6000	0.480	4	109.2230	0.482	6	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<4>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	108.3930	0.000	1	109.2230	0.482	6	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	108.5450	0.000	1	109.2230	0.482	6	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	109.1170	0.000	1	109.1170	0.000	1	109.3585	0.313	17	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.1743	0.153	6	109.1743	0.023	6	109.2021	0.025	7	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:1:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.3690	0.000	1	109.3690	0.000	1	109.2021	0.025	7	109.2880	0.212	32	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	107.0505	0.309	2	107.0505	0.095	2	107.0505	0.095	2	106.4832	0.474	6	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	106.1995	0.661	4	106.1995	0.437	4	106.1995	0.437	4	106.4832	0.474	6	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	106.4850	0.000	1	106.4850	0.000	1	106.4850	0.000	1	106.4850	0.000	1	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(N[6a]C[6a]){3|H<1>,4|C<3>}	107.9935	0.190	2	107.9935	0.036	2	107.9935	0.036	2	107.9935	0.036	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[5]C[5]N[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[5]C[5]N[5]){1|O<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	107.8793	0.213	3	107.8793	0.045	3	107.8793	0.045	3	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	108.1800	0.160	2	108.1800	0.026	2	108.1800	0.026	2	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	107.8150	0.356	2	107.8150	0.127	2	107.7670	0.040	6	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	107.9400	0.000	1	107.9400	0.000	1	107.7670	0.040	6	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	107.6773	0.088	3	107.6773	0.008	3	107.7670	0.040	6	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,2|N<3>,7|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){2|H<1>,5|C<3>}	108.4500	0.000	1	108.4500	0.000	1	108.4500	0.000	1	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(C[6a]C[6a]2){1|N<3>,3|H<1>,6|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(C[6]C[6]N[6]){1|Zn<4>,1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.6120	0.000	1	107.6120	0.000	1	107.6120	0.000	1	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){2|B<3>,2|H<1>,6|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	110.0390	0.000	1	110.0390	0.000	1	110.0390	0.000	1	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|O<2>,3|H<1>,6|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	108.0940	0.140	3	108.0940	0.019	3	108.1188	0.016	5	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<2>,4|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	108.1560	0.147	2	108.1560	0.022	2	108.1188	0.016	5	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N){1|O<2>,7|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|H<1>,4|C<3>}	110.7085	0.210	2	110.7085	0.044	2	110.7085	0.044	2	108.3196	0.898	21	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]2C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]2C){1|N<4>,2|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	108.3590	0.000	1	108.3590	0.000	1	107.9930	0.268	2	108.0970	0.253	5	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	107.6270	0.000	1	107.6270	0.000	1	107.9930	0.268	2	108.0970	0.253	5	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	108.5090	0.072	2	108.5090	0.005	2	108.5090	0.005	2	108.0970	0.253	5	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[5]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C[5])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C[5]){1|C<4>,4|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[5]C[5]2H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	107.4810	0.000	1	107.4810	0.000	1	107.4810	0.000	1	108.0970	0.253	5	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCCH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCCH){4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,3|C<3>}	105.9270	0.000	1	105.9270	0.000	1	105.8684	0.118	11	105.8684	0.118	11	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH){4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){2|C<3>,2|H<1>}	105.7865	0.420	4	105.7865	0.176	4	105.8684	0.118	11	105.8684	0.118	11	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CC[5a]HH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CC[5a]HH){4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){2|C<3>,2|H<1>}	105.7707	0.344	3	105.7707	0.118	3	105.8684	0.118	11	105.8684	0.118	11	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CH3){4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){2|C<3>,2|H<1>}	106.0557	0.353	3	106.0557	0.125	3	105.8684	0.118	11	105.8684	0.118	11	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.6900	0.000	1	106.6900	0.000	1	106.6900	0.000	1	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCCH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCCH){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.2070	0.000	1	106.2070	0.000	1	106.3395	0.035	2	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.4720	0.000	1	106.4720	0.000	1	106.3395	0.035	2	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC3){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	105.6650	0.000	1	105.6650	0.000	1	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.5130	0.249	4	106.3980	0.079	6	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.1680	0.222	2	106.3980	0.079	6	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,2|C<3>}	106.3010	0.000	1	106.3010	0.000	1	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.6740	0.000	1	106.6575	0.126	8	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.6551	0.384	7	106.6575	0.126	8	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Br<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.0230	0.000	1	106.6214	0.198	11	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.4285	0.245	2	106.6214	0.198	11	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,3|C<3>}	106.9840	0.092	2	106.6214	0.198	11	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.4463	0.595	3	106.6214	0.198	11	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.8827	0.328	3	106.6214	0.198	11	106.5351	0.169	27	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6]-4:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6]C[6]2H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6]C[6]2H){2|C<4>,4|C<3>,5|H<1>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[5a]C[5a]2){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	106.6990	0.000	1	106.6990	0.000	1	106.6990	0.000	1	106.5328	0.152	31	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:2:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C[5]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5]C[5]2Fe)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5]C[5]2Fe){1|B<3>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	106.3440	0.000	1	106.3440	0.000	1	106.3440	0.000	1	106.3440	0.000	1	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){2|C<3>,2|H<1>}	105.6110	0.000	1	105.6110	0.000	1	105.6110	0.000	1	105.6110	0.000	1	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[5]HH)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[5]HH){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	105.9640	0.000	1	105.9640	0.000	1	106.2210	0.447	4	106.1726	0.198	10	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.7490	0.281	2	106.7490	0.079	2	106.2210	0.447	4	106.1726	0.198	10	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|C<3>,1|O<1>,1|S<2>,2|N<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){2|C<3>,2|C<4>}	105.4220	0.000	1	105.4220	0.000	1	106.2210	0.447	4	106.1726	0.198	10	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|C<3>,1|N<2>,1|O<1>,2|N<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){2|C<3>,2|C<4>}	105.8370	0.000	1	105.8370	0.000	1	106.1403	0.086	6	106.1726	0.198	10	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|O<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.4450	0.000	1	106.4450	0.000	1	106.1403	0.086	6	106.1726	0.198	10	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	106.3980	0.000	1	106.3980	0.000	1	106.1403	0.086	6	106.1726	0.198	10	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|O<1>,2|C<3>,2|N<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){2|C<3>,2|C<4>}	106.0540	0.278	3	106.0540	0.077	3	106.1403	0.086	6	106.1726	0.198	10	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]2)(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	108.5920	0.000	1	108.5920	0.000	1	108.5920	0.000	1	107.8440	1.119	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5a,6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	107.0960	0.000	1	107.0960	0.000	1	107.0960	0.000	1	107.8440	1.119	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3){5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,4|C<3>}	107.9810	0.000	1	108.2820	0.181	2	108.2820	0.181	2	108.2820	0.181	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3){5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){2|H<1>,3|C<3>}	108.5830	0.000	1	108.2820	0.181	2	108.2820	0.181	2	108.2820	0.181	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CH3){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	108.8195	0.011	2	108.8195	0.000	2	108.8195	0.000	2	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]N[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CCHH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]N[5a]2){1|C<4>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	107.8340	0.000	1	107.8340	0.000	1	107.8340	0.000	1	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<4>,1|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	109.1030	0.000	1	109.3570	0.129	2	108.8665	0.388	4	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	109.6110	0.000	1	109.3570	0.129	2	108.8665	0.388	4	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	108.5680	0.000	1	108.5680	0.000	1	108.8665	0.388	4	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|P<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	108.1840	0.000	1	108.1840	0.000	1	108.8665	0.388	4	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	107.9150	0.000	1	107.9150	0.000	1	108.1480	0.109	2	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){2|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	108.3810	0.000	1	108.3810	0.000	1	108.1480	0.109	2	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2){1|N<3>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	107.0513	0.259	3	107.0513	0.067	3	107.0513	0.067	3	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6a]-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<4>,3|C<3>}	106.4560	0.000	1	106.4560	0.000	1	106.4560	0.000	1	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	106.0365	4.021	2	106.0365	16.171	2	106.0365	16.171	2	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	106.5220	0.000	1	106.5220	0.000	1	106.5220	0.000	1	107.7150	2.378	16	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	109.5770	0.000	1	109.5770	0.000	1	109.5770	0.000	1	108.9745	0.726	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6]2H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6]2H){1|C<4>,2|C<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	108.3720	0.000	1	108.3720	0.000	1	108.3720	0.000	1	108.9745	0.726	2	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(CC[5a]CH)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(CC[5a]CH){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>,3|C<4>}	108.8240	0.134	2	108.8240	0.018	2	109.0163	0.120	3	108.1610	0.604	9	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(CHHO)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(CHHO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	109.4010	0.000	1	109.4010	0.000	1	109.0163	0.120	3	108.1610	0.604	9	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[3,6]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO)	C[5a](C[3,6]C[3,6,6]C[3,6]C[6])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[3,6]C[3,6,6]C[3,6]C[6])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	107.2395	0.060	2	107.2395	0.004	2	107.2395	0.004	2	108.1610	0.604	9	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO)	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){1|H<1>,3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	108.0110	0.527	3	108.0110	0.277	3	107.9802	0.189	4	108.1610	0.604	9	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO)	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){1|H<1>,3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	107.8880	0.000	1	107.8880	0.000	1	107.9802	0.189	4	108.1610	0.604	9	107.6196	1.638	255	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>}	106.5070	0.000	1	106.5070	0.000	1	106.5070	0.000	1	106.5070	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(Cl)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(Cl){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|Cl<1>}	106.9970	0.000	1	106.9970	0.000	1	106.9970	0.000	1	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:F-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(F){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|F<1>}	104.8500	0.000	1	104.8500	0.000	1	104.8500	0.000	1	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	107.8390	0.000	1	107.1253	0.480	24	107.1253	0.480	24	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	107.4140	0.334	3	107.1253	0.480	24	107.1253	0.480	24	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	107.0464	0.723	20	107.1253	0.480	24	107.1253	0.480	24	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:I-1:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|H<1>}	105.2400	0.000	1	105.2400	0.000	1	105.2400	0.000	1	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:I-1:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(I)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(I){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|I<1>}	103.3480	0.000	1	103.3480	0.000	1	103.3480	0.000	1	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>}	117.9268	0.351	13	117.9268	0.123	13	117.9268	0.123	13	110.3535	28.126	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|H<1>}	106.6120	0.000	1	106.6120	0.000	1	106.6120	0.000	1	109.5470	30.859	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:O-2:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC){1|H<1>}	106.0750	0.000	1	106.0750	0.000	1	106.0750	0.000	1	109.5470	30.859	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O){1|C<4>,1|S<2>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC){1|O<1>}	115.9540	0.000	1	115.9540	0.000	1	115.9540	0.000	1	109.5470	30.859	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H){1|H<1>}	107.7890	0.000	1	107.7890	0.000	1	107.4545	0.066	4	107.2536	0.251	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	107.2540	0.044	2	107.2540	0.002	2	107.4545	0.066	4	107.2536	0.251	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	107.5210	0.000	1	107.5210	0.000	1	107.4545	0.066	4	107.2536	0.251	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|O<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO){1|H<1>}	106.4500	0.000	1	106.4500	0.000	1	106.4500	0.000	1	107.2536	0.251	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3){1|H<1>}	108.6020	0.000	1	108.6020	0.000	1	107.8709	0.291	8	107.8709	0.291	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	108.0790	0.531	3	108.0790	0.282	3	107.8709	0.291	8	107.8709	0.291	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	107.4090	0.292	3	107.4090	0.085	3	107.8709	0.291	8	107.8709	0.291	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3){1|H<1>}	107.9010	0.000	1	107.9010	0.000	1	107.8709	0.291	8	107.8709	0.291	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|N<2>}	103.1920	1.068	5	103.1920	1.141	5	103.1920	1.141	5	103.1920	1.141	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	117.7650	0.000	1	117.9903	0.189	3	117.5074	0.532	5	117.5074	0.532	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<4>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	118.1030	0.549	2	117.9903	0.189	3	117.5074	0.532	5	117.5074	0.532	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	116.7830	0.044	2	116.7830	0.002	2	117.5074	0.532	5	117.5074	0.532	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH)	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH){1|O<1>}	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|N<3>}	107.8080	0.000	1	107.8080	0.000	1	107.8080	0.000	1	107.8080	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(C[6]N[6]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(C[6]N[6]2){1|H<1>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN){1|C<3>}	106.7610	0.000	1	106.7610	0.000	1	106.7610	0.000	1	106.7610	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>}	106.2900	0.000	1	106.2900	0.000	1	106.2900	0.000	1	106.2900	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.9135	0.228	2	107.9135	0.052	2	107.3236	0.224	14	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.6330	0.000	1	107.6330	0.000	1	107.3236	0.224	14	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.4610	0.000	1	107.4610	0.000	1	107.3236	0.224	14	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.1610	0.446	10	107.1610	0.199	10	107.3236	0.224	14	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<3>}	108.2260	0.132	3	108.2260	0.018	3	108.2260	0.018	3	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	106.8550	0.141	2	107.4512	0.281	16	107.4512	0.281	16	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2){2|C<3>,4|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.5364	0.511	14	107.4512	0.281	16	107.4512	0.281	16	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]N[6]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]N[6]2){2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.1305	1.040	2	107.1305	1.082	2	107.1305	1.082	2	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|N<3>}	105.9195	0.364	2	105.9195	0.133	2	106.5673	0.521	7	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<3>}	107.1260	0.091	4	107.1260	0.008	4	106.5673	0.521	7	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<3>}	105.6280	0.000	1	105.6280	0.000	1	106.5673	0.521	7	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>}	105.9096	0.340	8	105.9096	0.116	8	105.9096	0.116	8	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<3>}	107.5280	0.000	1	107.5280	0.000	1	107.5280	0.000	1	107.0875	0.643	51	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){1|C<2>,1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH){1|C<3>}	102.8210	0.000	1	102.8210	0.000	1	102.8210	0.000	1	102.8210	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	107.9590	0.000	1	107.8943	0.361	3	107.8943	0.361	3	107.8943	0.361	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2){2|H<1>,4|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	107.8620	0.846	2	107.8943	0.361	3	107.8943	0.361	3	107.8943	0.361	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	108.0780	0.102	3	108.0780	0.010	3	108.0780	0.010	3	108.0780	0.010	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|Br<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br){1|C<4>}	107.4900	0.000	1	107.4900	0.000	1	107.4900	0.000	1	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|P<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|H<1>,1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H){1|C<4>}	108.7570	0.000	1	108.7570	0.000	1	108.0437	1.386	14	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	107.2595	1.158	2	107.2595	1.340	2	108.0437	1.386	14	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>}	106.7290	1.484	2	106.7290	2.201	2	108.0437	1.386	14	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	108.6994	0.962	7	108.6994	0.925	7	108.0437	1.386	14	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<4>}	107.4910	0.342	2	107.4910	0.117	2	108.0437	1.386	14	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>}	108.2680	0.000	1	108.2680	0.000	1	108.2680	0.000	1	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PC[6a]2Ir)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PC[6a]2Ir){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|P<4>}	107.5160	0.000	1	107.5160	0.000	1	107.3499	0.859	9	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|P<4>}	107.9110	0.290	3	107.9110	0.084	3	107.3499	0.859	9	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PPtCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PPtCC){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|P<4>}	106.9800	1.124	5	106.9800	1.263	5	107.3499	0.859	9	107.7808	1.161	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|C<4>}	108.1875	0.267	2	108.1875	0.071	2	108.1875	0.071	2	107.9667	0.182	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN){1|C<4>}	107.5250	0.000	1	107.5250	0.000	1	107.5250	0.000	1	107.9667	0.182	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN){1|C<4>}	108.1660	0.345	2	108.1660	0.119	2	108.1886	0.067	5	108.1886	0.067	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO){1|C<4>}	108.3600	0.000	2	108.3600	0.000	2	108.1886	0.067	5	108.1886	0.067	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	107.8910	0.000	1	107.8910	0.000	1	108.1886	0.067	5	108.1886	0.067	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3){1|C<4>}	109.0730	0.000	1	109.0730	0.000	1	109.0730	0.000	1	109.0730	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	106.8753	0.348	3	106.8753	0.121	3	107.1037	4.838	37	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	106.9043	0.385	3	106.9043	0.148	3	107.1037	4.838	37	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	108.7520	0.000	1	107.8660	1.570	2	107.1037	4.838	37	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	106.9800	0.000	1	107.8660	1.570	2	107.1037	4.838	37	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>}	107.0954	2.469	29	107.0954	6.094	29	107.1037	4.838	37	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	119.0220	0.000	1	119.0220	0.000	1	118.9685	0.006	2	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	118.9150	0.000	1	118.9150	0.000	1	118.9685	0.006	2	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	107.9690	0.000	1	107.9690	0.000	1	107.9690	0.000	1	107.7186	11.317	40	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|H<1>}	107.8113	0.995	3	107.8113	0.990	3	107.8113	0.990	3	106.3840	8.809	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SS){2|H<1>}	102.1020	0.000	1	102.1020	0.000	1	102.1020	0.000	1	106.3840	8.809	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	107.7357	0.233	3	107.7357	0.054	3	107.8070	0.056	4	108.1803	0.295	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	108.0210	0.000	1	108.0210	0.000	1	107.8070	0.056	4	108.1803	0.295	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	108.6780	0.389	3	108.6780	0.151	3	108.6780	0.151	3	108.1803	0.295	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a,6]H)2(H)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5,5a,6]H)2(H){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H){2|H<1>,3|C<4>}	110.6400	0.000	1	110.6400	0.000	1	110.6400	0.000	1	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5,5a]H)2(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	111.1240	0.000	1	111.1240	0.000	1	110.8290	0.096	4	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5,5a]H)2(H){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	110.7307	0.292	3	110.7307	0.085	3	110.8290	0.096	4	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){2|C<3>,2|O<1>}	112.6020	0.000	1	112.6020	0.000	1	112.6967	0.228	9	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Br<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Br<1>,1|O<1>,2|C<3>}	113.1680	0.023	2	112.7085	0.259	8	112.6967	0.228	9	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Cl<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Cl<1>,1|O<1>,2|C<3>}	113.1500	0.000	1	112.7085	0.259	8	112.6967	0.228	9	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|H<1>,1|O<1>,2|C<3>}	112.3050	0.412	3	112.7085	0.259	8	112.6967	0.228	9	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|I<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|I<1>,1|O<1>,2|C<3>}	112.6335	0.595	2	112.7085	0.259	8	112.6967	0.228	9	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	108.5920	0.000	1	108.5920	0.000	1	108.5920	0.000	1	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.5340	0.000	2	109.5340	0.000	2	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.9120	0.091	2	109.9120	0.008	2	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.4090	0.000	1	109.3825	0.001	2	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.3560	0.000	1	109.3825	0.001	2	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.2590	0.000	1	109.2590	0.000	1	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.9380	0.027	3	109.7054	0.105	5	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.2720	0.000	1	109.7054	0.105	5	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.4410	0.000	1	109.7054	0.105	5	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	109.2600	0.000	1	109.2600	0.000	1	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|H<1>}	109.1050	0.000	1	109.1050	0.000	1	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|H<1>}	108.7360	0.597	5	108.7360	0.356	5	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(H){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){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>}	111.1440	0.000	1	111.1440	0.000	1	109.4316	0.433	20	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<4>,1|H<1>}	110.4070	0.000	1	110.4070	0.000	1	109.8760	0.217	3	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	109.6105	0.108	2	109.6105	0.012	2	109.8760	0.217	3	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)2(H)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<2>,1|O<1>}	110.0528	0.173	4	110.0192	0.028	5	110.0192	0.028	5	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)2(H)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<3>,1|O<1>}	109.8850	0.000	1	110.0192	0.028	5	110.0192	0.028	5	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(O){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	112.3590	0.000	1	112.3590	0.000	1	112.4285	0.010	2	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|S<1>}	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	112.4980	0.000	1	112.4980	0.000	1	112.4285	0.010	2	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	111.0560	0.000	1	111.0560	0.000	1	111.2373	0.026	3	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	111.3280	0.047	2	111.3280	0.002	2	111.2373	0.026	3	110.4946	1.972	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){2|H<1>}	108.8600	0.052	2	108.8600	0.003	2	109.1355	0.147	4	109.0944	0.133	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC){2|H<1>}	109.4110	0.366	2	109.4110	0.134	2	109.1355	0.147	4	109.0944	0.133	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){2|H<1>}	109.0397	0.413	3	109.0397	0.170	3	109.0397	0.170	3	109.0944	0.133	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO){1|C<4>,2|H<1>,2|O<2>}	109.6440	0.000	1	109.6440	0.000	1	110.3617	0.423	3	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>,2|C<4>}	110.7205	0.272	2	110.7205	0.074	2	110.3617	0.423	3	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO){2|Br<1>}	109.7890	0.331	5	109.7890	0.109	5	109.0525	0.751	13	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|Br<1>}	109.5650	0.000	1	109.5650	0.000	1	109.0525	0.751	13	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	108.4531	0.716	7	108.4531	0.513	7	109.0525	0.751	13	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Br<1>,1|Cl<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>}	109.6170	0.000	1	109.6170	0.000	1	109.6170	0.000	1	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	108.5345	0.214	2	108.5345	0.046	2	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	109.3700	0.000	1	109.3700	0.000	1	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO){2|H<1>}	109.3735	0.524	2	109.3735	0.275	2	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	109.0430	0.000	1	109.0430	0.000	1	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	109.4843	0.482	3	109.4843	0.232	3	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	109.7243	0.283	11	109.7243	0.080	11	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	109.5327	0.279	14	109.5327	0.078	14	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){2|H<1>}	110.0360	0.000	1	110.0360	0.000	1	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	109.7380	0.177	6	109.7380	0.031	6	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N){2|H<1>}	109.6110	0.158	4	109.6110	0.025	4	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O){2|H<1>}	109.3560	0.000	1	109.3560	0.000	1	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S){2|H<1>}	110.3338	1.427	5	110.3338	2.036	5	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H){2|H<1>}	110.2016	0.177	5	110.2016	0.031	5	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|H<1>}	109.7290	0.082	2	109.7290	0.007	2	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	109.1281	0.317	55	109.1281	0.101	55	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	109.1320	0.004	2	109.1320	0.000	2	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	109.3768	0.299	11	109.3768	0.090	11	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS){2|H<1>}	109.7920	0.000	1	109.7920	0.000	1	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H){2|H<1>}	108.7490	0.000	1	108.7490	0.000	1	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	109.2123	0.367	14	109.2123	0.135	14	109.3836	0.259	142	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|Ag<4>,1|C<3>}	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH){2|H<1>}	106.0060	0.000	1	106.0060	0.000	1	106.0060	0.000	1	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:Se-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a]H)(Se)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a]H)(Se){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH){1|Se<1>,1|C<4>}	111.8650	0.000	1	111.8650	0.000	1	111.8650	0.000	1	109.3710	0.427	161	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:S-4:	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO)	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|S<4>,2|C<4>}	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>}	110.0730	0.000	1	110.0730	0.000	1	110.0730	0.000	1	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C){2|Br<1>}	110.0710	1.265	6	110.0710	1.601	6	110.0710	1.601	6	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	110.7480	0.000	1	110.7480	0.000	1	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|H<1>}	111.1140	0.000	1	111.1140	0.000	1	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	109.6350	0.535	2	109.6350	0.286	2	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO){2|H<1>}	109.7340	0.047	2	109.7340	0.002	2	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){2|H<1>}	109.8438	0.167	5	109.8438	0.028	5	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH){2|H<1>}	109.9140	0.000	1	109.9140	0.000	1	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	110.0255	0.047	2	110.0255	0.002	2	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	108.2624	1.461	5	108.2624	2.134	5	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){2|H<1>}	109.1720	0.000	2	109.1720	0.000	2	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH){2|H<1>}	109.0535	1.025	2	109.0535	1.050	2	109.4586	1.084	23	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3){2|H<1>}	108.5860	0.000	1	108.5860	0.000	1	108.5860	0.000	1	109.5688	1.162	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<1>,1|O<2>}	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>}	107.1760	0.376	2	107.3510	0.163	3	107.3510	0.163	3	108.0653	0.618	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a]){1|O<1>,1|O<2>,2|N<2>}	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>}	107.7010	0.000	1	107.3510	0.163	3	107.3510	0.163	3	108.0653	0.618	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]O[5a])	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]O[5a]){1|H<1>,1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>}	108.6010	0.484	4	108.6010	0.234	4	108.6010	0.234	4	108.0653	0.618	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|C<2>}	106.3190	0.000	1	106.3190	0.000	1	106.3190	0.000	1	104.3810	7.512	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC){1|C<3>}	102.4430	0.000	1	102.4430	0.000	1	102.4430	0.000	1	104.3810	7.512	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CF3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CF3){2|C<2>}	106.0920	0.000	1	106.0920	0.000	1	106.0920	0.000	1	106.0920	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	106.8930	0.000	1	106.8930	0.000	1	106.9336	0.167	8	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	106.9394	0.441	7	106.9394	0.194	7	106.9336	0.167	8	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC)	C[5a](N[5a]C[5a]H)2(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC){2|H<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<2>,1|O<1>}	108.5890	0.000	1	108.5890	0.000	1	108.5205	0.004	4	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN)	C[5a](N[5a]C[5a]H)2(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN){2|H<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<2>,1|O<1>}	108.4977	0.058	3	108.4977	0.003	3	108.5205	0.004	4	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|N<2>,2|C<3>}	106.9880	0.062	2	106.9880	0.004	2	106.9647	0.529	36	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|N<3>,2|C<3>}	107.6035	0.940	2	107.6035	0.883	2	106.9647	0.529	36	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	106.8784	0.781	27	106.9278	0.558	31	106.9647	0.529	36	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.2615	0.348	4	106.9278	0.558	31	106.9647	0.529	36	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<3>}	106.7860	0.000	1	106.7860	0.000	1	106.9647	0.529	36	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){3|C<3>}	108.2870	0.000	1	108.2870	0.000	1	107.5362	0.453	21	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	107.8570	0.000	1	107.8570	0.000	1	107.5362	0.453	21	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,4|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.2557	0.321	6	107.5863	0.982	9	107.5362	0.453	21	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,4|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	108.2477	1.639	3	107.5863	0.982	9	107.5362	0.453	21	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.3585	0.271	4	107.3840	0.032	10	107.5362	0.453	21	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	107.4010	0.116	6	107.3840	0.032	10	107.5362	0.453	21	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|I<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,2|H<1>,2|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I){1|C<3>}	107.9735	0.868	2	107.9735	0.753	2	107.9735	0.753	2	107.2463	0.607	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC){1|H<1>,1|N<2>,2|C<3>}	112.2900	0.000	1	112.2900	0.000	1	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	110.8300	1.505	2	110.7448	0.768	6	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|O<2>,2|C<3>}	110.6040	0.848	3	110.7448	0.768	6	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|S<2>,2|C<3>}	110.9970	0.000	1	110.7448	0.768	6	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	109.7710	0.000	1	109.7710	0.000	1	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	111.9690	0.000	1	111.9690	0.000	1	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	111.9294	0.447	12	111.8683	0.232	13	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|N<2>,1|O<2>,2|C<3>}	111.1350	0.000	1	111.8683	0.232	13	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NH)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NH){1|H<1>,1|N<2>,2|C<3>}	110.2390	0.000	1	110.2390	0.000	1	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>,2|C<3>}	110.5900	0.000	1	110.5900	0.000	1	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO){1|H<1>,1|N<2>,2|C<3>}	111.0540	0.000	1	111.0540	0.000	1	111.3868	0.748	25	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]N)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a]N)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5]){1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5]){1|C<4>,1|N<2>}	109.9120	0.000	1	109.9120	0.000	1	108.8537	0.867	3	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]N)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	N[5a](C[5a]C[5a]N)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>}	108.3245	0.233	2	108.3245	0.054	2	108.8537	0.867	3	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]N[5a]C[6])2(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]N[5a]C[6])2(H){2|C<3>,2|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	104.1555	0.295	2	104.1555	0.087	2	104.1555	0.087	2	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,2|C<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<3>}	107.8390	0.000	1	107.8390	0.000	1	107.7500	0.141	4	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,2|C<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<3>}	107.7203	0.454	3	107.7203	0.206	3	107.7500	0.141	4	110.3101	4.773	34	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	108.2090	0.000	1	108.0035	0.084	2	108.0035	0.084	2	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	107.7980	0.000	1	108.0035	0.084	2	108.0035	0.084	2	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	107.8560	0.299	3	108.1867	0.351	16	108.2554	0.364	18	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	108.2340	0.000	1	108.1867	0.351	16	108.2554	0.364	18	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	108.2654	0.652	12	108.1867	0.351	16	108.2554	0.364	18	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|N<3>,2|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>}	109.1470	0.000	1	109.1470	0.000	1	108.2554	0.364	18	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	108.4640	0.000	1	108.4640	0.000	1	108.2554	0.364	18	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	108.1360	0.000	1	108.3726	0.163	5	108.2827	0.179	6	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	108.7930	0.168	2	108.3726	0.163	5	108.2827	0.179	6	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	108.0705	0.176	2	108.3726	0.163	5	108.2827	0.179	6	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC){1|C<3>}	107.8330	0.000	1	107.8330	0.000	1	108.2827	0.179	6	108.2423	0.291	26	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|O<2>}	109.8428	0.236	9	109.8428	0.056	9	109.8428	0.056	9	109.7327	0.248	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH){3|C<3>}	108.3890	0.000	1	108.3890	0.000	1	108.3890	0.000	1	109.7327	0.248	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:O-1:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]O)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]O)(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]O)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]O)(CH3){1|C<3>}	110.0860	0.000	1	110.0860	0.000	1	110.0860	0.000	1	109.7327	0.248	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C[3]-4:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]H)(C[3]C[3]2H)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(C[3]C[3]2H)(N[5a]N[5a]){1|C<3>,4|H<1>}	104.6300	0.000	1	104.6300	0.000	1	104.6300	0.000	1	104.6300	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	107.6225	0.351	2	107.6225	0.124	2	106.7077	2.573	3	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	104.8780	0.000	1	104.8780	0.000	1	106.7077	2.573	3	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	107.6980	0.386	5	107.6980	0.149	5	107.6980	0.149	5	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H){1|C<4>,2|C<3>}	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(O[5a]C[5a])(O){1|C<3>,1|C<4>}	110.1930	0.561	2	110.1930	0.315	2	110.1930	0.315	2	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	107.4420	0.572	3	107.4420	0.327	3	107.8421	0.296	11	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	108.3187	0.527	3	108.3187	0.277	3	107.8421	0.296	11	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	107.6538	0.242	4	107.6538	0.058	4	107.8421	0.296	11	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO){1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	108.3660	0.000	1	108.3660	0.000	1	107.8421	0.296	11	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	106.7700	0.000	1	106.7700	0.000	1	106.7973	0.020	3	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|N<3>}	106.8110	0.199	2	106.8110	0.040	2	106.7973	0.020	3	107.7356	1.177	24	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|C<3>}	107.6320	0.000	1	107.6320	0.000	1	107.6320	0.000	1	107.2710	0.108	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC){2|C<3>}	107.1490	0.386	2	107.1490	0.149	2	107.1507	0.075	3	107.2710	0.108	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC){2|C<3>}	107.1540	0.000	1	107.1540	0.000	1	107.1507	0.075	3	107.2710	0.108	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){2|C<3>}	107.9420	0.047	2	107.9420	0.002	2	107.9420	0.002	2	107.9186	0.060	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(C[6]C[6]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2){2|H<1>,4|C<3>}	108.1030	0.100	2	108.1030	0.010	2	107.9092	0.089	5	107.9186	0.060	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2){2|H<1>,4|C<3>}	107.7800	0.333	3	107.7800	0.111	3	107.9092	0.089	5	107.9186	0.060	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<3>}	109.0370	0.000	1	109.0370	0.000	1	108.3730	0.297	4	108.3514	0.258	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH){2|C<3>}	107.8640	0.000	1	107.8640	0.000	1	108.3730	0.297	4	108.3514	0.258	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6a]HH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6a]HH){2|C<3>}	108.5940	0.000	1	108.5940	0.000	1	108.3730	0.297	4	108.3514	0.258	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	107.9970	0.000	1	107.9970	0.000	1	108.3730	0.297	4	108.3514	0.258	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<3>}	108.4435	0.456	2	108.4435	0.208	2	108.5583	0.144	3	108.3514	0.258	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|C<3>}	108.7880	0.000	1	108.7880	0.000	1	108.5583	0.144	3	108.3514	0.258	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|N<3>,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>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|N<3>}	107.6440	0.000	1	107.6440	0.000	1	107.6440	0.000	1	108.3514	0.258	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.6213	0.462	4	109.6213	0.214	4	109.6213	0.214	4	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:C-3:	C[5,5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	109.9625	0.416	2	109.9625	0.173	2	109.9625	0.173	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|O<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	112.1090	0.000	1	112.1090	0.000	1	112.3180	0.087	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(N[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(N[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	112.5270	0.000	1	112.5270	0.000	1	112.3180	0.087	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	112.0340	0.000	1	112.0340	0.000	1	111.8155	0.095	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){1|N<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	111.5970	0.000	1	111.5970	0.000	1	111.8155	0.095	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H){4|C<3>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	111.8280	0.000	1	111.8280	0.000	1	111.8280	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO)	C[5a](C[5,5a]C[5,5a]2)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]2)(N[5a]C[5a]H)(H){1|C<4>,3|C<3>}	110.5650	0.000	2	110.5650	0.000	2	110.5650	0.000	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.9110	0.000	1	109.9110	0.000	1	109.0506	1.289	11	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]F)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]F)(N[5a]C[5a]H){1|C<3>,1|F<1>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H){1|C<3>,1|F<1>}	110.4090	0.212	2	110.4090	0.045	2	109.0506	1.289	11	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	107.0270	0.000	2	108.5087	1.319	6	109.0506	1.289	11	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.2350	0.076	2	108.5087	1.319	6	109.0506	1.289	11	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.2640	0.035	2	108.5087	1.319	6	109.0506	1.289	11	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,2|B<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	108.8880	0.024	2	108.8880	0.001	2	109.0506	1.289	11	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|S<1>}	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	111.0460	0.000	1	111.0460	0.000	1	111.0460	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:C[6]-3:N[5a]-3:	C[5a,6,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6,6]C[6])(C[5a]C[5a,6,6]H)(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[6]C[6]O[6])(N[5a]C[5a]H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a,6,6]C[6])(C[5a]C[5a,6,6]H)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	109.9325	0.033	2	109.9325	0.001	2	109.9325	0.001	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	110.1840	0.000	1	110.1840	0.000	1	110.1840	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(H){4|C<3>}	110.7810	0.754	2	110.7810	0.568	2	110.7810	0.568	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	109.0635	0.185	2	109.0635	0.034	2	109.5150	0.629	3	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	110.4180	0.000	1	110.4180	0.000	1	109.5150	0.629	3	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]Br)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H){2|Br<1>,1|C<3>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]Br)(N[5a]C[5a]H){3|Br<1>,1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	110.7860	0.000	1	110.7860	0.000	1	110.7860	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.4595	0.411	2	110.4595	0.169	2	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.2520	0.000	1	109.2520	0.000	1	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	110.9403	0.097	3	110.9403	0.009	3	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	110.4780	0.000	1	110.4780	0.000	1	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.9450	0.371	2	109.4347	0.754	27	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.7766	0.326	5	109.4347	0.754	27	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Zn<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.9005	0.302	2	109.4347	0.754	27	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.0501	1.114	13	109.4347	0.754	27	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.7024	0.242	5	109.4347	0.754	27	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.0490	0.000	1	109.0490	0.000	1	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.2640	0.000	1	110.2640	0.000	1	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.8818	0.346	6	109.7656	0.157	8	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Cl<1>,1|B<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.4170	0.416	2	109.7656	0.157	8	109.6738	0.700	44	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|N<3>,1|O<1>,1|S<1>,2|H<1>}	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	111.0850	0.000	1	111.0850	0.000	1	111.0850	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	109.9527	0.141	3	109.9527	0.020	3	109.9527	0.020	3	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	110.9100	0.000	1	110.9100	0.000	1	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	110.8253	0.298	3	110.8253	0.089	3	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){4|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	110.2620	0.000	1	110.2620	0.000	1	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){2|C<3>}	110.4290	0.136	2	110.4290	0.018	2	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.0220	0.000	1	110.2850	0.138	2	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.5480	0.000	1	110.2850	0.138	2	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	110.4460	0.000	1	110.4460	0.000	1	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<3>,1|N<2>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.5330	0.000	1	109.4869	0.226	10	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.2165	0.787	2	109.4869	0.226	10	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.3596	0.357	5	109.4869	0.226	10	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.0525	0.180	2	109.4869	0.226	10	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,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>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	109.5170	0.000	1	109.5170	0.000	1	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|N<3>,3|C<3>}	110.4200	0.000	1	110.5257	0.050	3	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|N<3>,3|C<3>}	110.5785	0.288	2	110.5257	0.050	3	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|N<3>,3|C<3>}	110.3750	0.000	1	110.3750	0.000	1	110.0744	0.410	25	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<3>,1|H<1>}	110.5770	0.104	6	110.5770	0.011	6	110.5770	0.011	6	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	110.6410	0.000	1	110.6410	0.000	1	110.0950	0.596	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|N<3>}	109.5490	0.000	1	109.5490	0.000	1	110.0950	0.596	2	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|Cl<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(Cl){4|C<3>}	107.9537	0.713	3	107.9537	0.508	3	108.5097	0.760	6	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Cl){1|C<3>,1|H<1>}	108.4730	0.000	1	108.4730	0.000	1	108.5097	0.760	6	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl){1|C<3>,1|N<3>}	109.3620	0.635	2	109.3620	0.403	2	108.5097	0.760	6	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	109.3550	0.000	1	109.3550	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	110.1480	0.000	1	110.1480	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	110.0910	0.233	2	110.0910	0.054	2	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	109.9130	0.000	1	109.9130	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	109.5640	0.000	1	109.5640	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	110.0470	0.000	1	110.0470	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	109.3565	0.094	2	109.3565	0.009	2	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(H){1|C<4>,3|C<3>}	108.4470	0.000	1	108.4470	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	110.2090	0.000	1	109.7140	0.272	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	109.7640	0.000	1	109.7140	0.272	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	109.1690	0.000	1	109.7140	0.272	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	110.0370	0.000	1	110.0370	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	109.8070	0.000	1	109.8070	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	110.4380	0.000	1	110.4380	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	109.5005	0.501	2	109.5907	0.150	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	109.7710	0.000	1	109.5907	0.150	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Cu)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]Cu)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	109.0710	0.000	1	109.0710	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.0490	0.000	1	110.0490	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.4877	1.560	3	109.4877	2.433	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.1821	0.767	20	109.1821	0.588	20	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.7120	0.120	2	110.7120	0.014	2	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.9110	0.000	1	109.0330	0.586	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	108.5940	0.124	2	109.0330	0.586	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.0140	0.000	1	109.0140	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.0530	0.458	3	110.0530	0.210	3	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.7170	0.529	2	109.7170	0.280	2	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.7930	0.000	1	109.7930	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	109.9005	0.285	2	109.9005	0.081	2	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|N<3>}	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	110.4340	0.000	1	110.4340	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	110.0590	0.000	1	110.0590	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	109.1355	0.285	2	109.1355	0.081	2	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|S<2>}	109.8140	0.000	1	109.8140	0.000	1	109.5411	0.522	63	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO)	C[5a](N[5a]C[5a]H)2(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO){2|H<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<3>,1|O<1>}	109.3910	0.000	1	109.3910	0.000	1	109.3910	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H){1|C<4>,1|S<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	112.0273	0.263	3	112.0273	0.069	3	112.0273	0.069	3	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.1790	0.000	1	109.1790	0.000	1	109.1790	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|C<3>,1|C<4>,5|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.0400	0.000	1	110.0964	0.012	5	110.0964	0.012	5	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|O<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.1105	0.120	4	110.0964	0.012	5	110.0964	0.012	5	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){1|H<1>,1|N<3>}	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)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	108.6470	0.000	1	108.6470	0.000	1	108.6470	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.6360	0.000	1	109.6360	0.000	1	109.6493	0.416	47	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	109.5040	0.538	21	109.5040	0.290	21	109.6493	0.416	47	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|F<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|F<1>,2|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H){1|C<3>,1|F<1>}	110.4013	0.350	7	110.4013	0.122	7	109.6493	0.416	47	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.4278	0.458	4	109.4809	0.508	16	109.6493	0.416	47	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.1653	0.448	12	109.4809	0.508	16	109.6493	0.416	47	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,3|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]O)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	109.8955	0.153	2	109.8955	0.024	2	109.6493	0.416	47	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:I-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(I)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(I){1|C<3>,1|C<4>}	109.0178	0.738	10	109.0178	0.544	10	109.0178	0.544	10	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	110.3720	0.000	1	110.3720	0.000	1	109.4735	0.659	19	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<3>}	110.4680	0.000	1	110.4680	0.000	1	109.4735	0.659	19	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.6301	0.404	8	109.3621	0.616	17	109.4735	0.659	19	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	109.1239	0.976	9	109.3621	0.616	17	109.4735	0.659	19	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	108.2830	0.000	1	108.2830	0.000	1	108.2830	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|Fe<6>,1|C<3>}	108.2110	0.000	1	108.2110	0.000	1	108.2110	0.000	1	109.7047	0.798	273	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN){1|C<3>,1|H<1>}	105.0890	0.371	2	105.0890	0.137	2	105.0890	0.137	2	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a]){1|C<3>,1|H<1>}	111.5340	0.082	2	111.5340	0.007	2	111.5340	0.007	2	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	108.5400	0.000	1	108.5400	0.000	1	110.3537	2.468	3	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	111.2605	0.046	2	111.2605	0.002	2	110.3537	2.468	3	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6]Ru)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6]Ru){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<3>,2|C<3>}	111.0930	0.000	1	111.0930	0.000	1	111.0930	0.000	1	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H){2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a]H){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	107.8970	0.000	1	107.8970	0.000	1	107.8970	0.000	1	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){6|C<3>}	108.0785	0.347	2	108.0785	0.121	2	108.4438	0.165	5	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|O<2>,5|C<3>}	108.7215	0.293	2	108.7215	0.086	2	108.4438	0.165	5	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>}	108.6190	0.000	1	108.6190	0.000	1	108.4438	0.165	5	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NN){4|C<3>}	109.8270	0.000	1	109.8270	0.000	1	109.3917	3.536	7	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	110.3935	0.090	2	108.9755	6.519	4	109.3917	3.536	7	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	107.5575	3.392	2	108.9755	6.519	4	109.3917	3.536	7	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,3|C<3>}	110.0065	0.135	2	110.0065	0.018	2	109.3917	3.536	7	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	107.9330	0.174	2	107.9330	0.030	2	107.9330	0.030	2	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){6|C<3>}	108.3257	0.295	8	108.3257	0.087	8	108.2797	0.546	33	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,5|C<3>}	108.4535	0.658	2	108.2222	0.782	22	108.2797	0.546	33	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<4>,4|C<3>}	107.1360	0.133	2	108.2222	0.782	22	108.2797	0.546	33	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	108.3298	0.912	17	108.2222	0.782	22	108.2797	0.546	33	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|O<2>,4|C<3>}	108.1020	0.000	1	108.2222	0.782	22	108.2797	0.546	33	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	108.4860	0.075	2	108.4860	0.006	2	108.2797	0.546	33	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	108.7630	0.000	1	108.7630	0.000	1	108.2797	0.546	33	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	109.0080	0.550	2	109.0080	0.303	2	109.2997	0.407	3	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)2(H){1|Cl<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|C<2>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN){1|C<3>,1|O<2>}	109.8830	0.000	1	109.8830	0.000	1	109.2997	0.407	3	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5]){1|C<3>,1|H<1>}	109.5348	0.521	9	109.5348	0.271	9	109.5348	0.271	9	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC){1|C<3>,1|H<1>}	109.7970	0.000	1	109.7970	0.000	1	109.7970	0.000	1	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H){5|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	108.1500	0.000	1	108.1500	0.000	1	108.1500	0.000	1	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	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)(N[5a]C[5a]H)(CN){1|C<3>,1|N<3>}	109.6270	0.000	1	109.6270	0.000	1	109.6270	0.000	1	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	108.8803	0.142	4	108.8803	0.020	4	108.8803	0.020	4	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C[6])(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){2|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	108.1040	0.000	1	108.1040	0.000	1	108.1040	0.000	1	108.7535	1.665	76	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	109.3830	0.000	1	109.3830	0.000	1	110.0134	1.501	33	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	110.0331	1.239	32	110.0331	1.536	32	110.0134	1.501	33	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){1|Ni<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	109.1090	0.000	1	109.1090	0.000	1	109.7215	0.750	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){1|Pd<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	110.3340	0.000	1	110.3340	0.000	1	109.7215	0.750	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6])	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|C<4>}	109.8050	0.536	2	109.8050	0.287	2	110.9916	0.604	45	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	110.6640	0.577	2	110.6640	0.333	2	110.9916	0.604	45	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	111.6020	0.185	2	111.6020	0.034	2	110.9916	0.604	45	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	111.8655	0.156	2	111.8655	0.024	2	110.9916	0.604	45	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	110.9932	0.757	37	110.9932	0.572	37	110.9916	0.604	45	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5,5a]C)2(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5,5a]C)2(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5]){1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5]){1|N<3>,1|O<1>,2|C<3>}	112.3560	0.315	5	112.3560	0.099	5	112.3560	0.099	5	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	109.3879	3.199	9	109.3879	10.236	9	109.3879	10.236	9	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-3:N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H){2|Br<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	112.6930	0.000	1	112.6930	0.000	1	112.6930	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	110.5440	0.000	1	110.5440	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	111.2980	0.000	1	111.2980	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC){1|C<3>,1|C<4>}	110.2935	0.190	2	110.2935	0.036	2	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	110.2650	0.000	1	110.2650	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	111.4525	1.023	2	111.4525	1.047	2	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	111.5910	0.427	4	111.5910	0.183	4	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	110.5110	0.000	1	110.5110	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	110.0740	0.000	1	109.3690	0.994	2	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	108.6640	0.000	1	109.3690	0.994	2	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	109.5490	0.000	1	109.5490	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	109.7040	0.332	2	109.7040	0.110	2	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	109.6382	0.615	5	109.6382	0.378	5	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	110.2330	0.000	1	110.2330	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	109.9390	0.000	1	109.9390	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|Cl<1>,1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H){1|Cl<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH){1|C<3>,1|O<2>}	109.0150	0.000	1	109.0150	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|O<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H){2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	110.2300	0.000	1	110.2300	0.000	1	110.2991	0.866	26	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,5a]C)2(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a,5a]C)2(H){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6,6]C)2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H){1|H<1>,2|C<3>,2|C<4>}	111.0065	0.052	2	111.0065	0.003	2	111.2965	0.143	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6,6]C)2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H){1|H<1>,2|C<3>,2|C<4>}	111.8000	0.000	1	111.8000	0.000	1	111.2965	0.143	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6,6]C)2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C){1|H<1>,2|C<3>,2|C<4>}	111.3730	0.000	1	111.3730	0.000	1	111.2965	0.143	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C-3:N[5a]-3:	C[5a,6]-3:C-3:N[5a]-3:	N[5a](C[5a]C[5a,6]C)2(H)	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a,6]C)2(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	109.8320	0.000	1	109.8320	0.000	1	109.8320	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a,6]C[6a])2(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a,6]C[6a])2(H){1|C<4>,5|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	110.9910	0.000	1	110.9910	0.000	1	110.9910	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	112.4270	0.000	1	112.4270	0.000	1	112.4270	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	113.1330	0.000	1	113.1330	0.000	1	113.0295	1.395	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	112.6580	0.000	1	112.6580	0.000	1	113.0295	1.395	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	111.7490	0.000	1	111.7490	0.000	1	113.0295	1.395	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	114.5780	0.000	1	114.5780	0.000	1	113.0295	1.395	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a]C[5a,6a]C[6])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2)	N[5a](C[5a]C[5a,6a]C[6])2(H){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2){1|H<1>,2|N<3>,2|O<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2){1|H<1>,2|N<3>,2|O<1>,3|C<3>}	114.8580	0.000	1	114.7050	0.047	2	114.7050	0.047	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a]C[5a,6a]C[6])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2)	N[5a](C[5a]C[5a,6a]C[6])2(H){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2){1|H<1>,2|O<1>,2|O<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2){1|H<1>,2|O<1>,2|O<2>,3|C<3>}	114.5520	0.000	1	114.7050	0.047	2	114.7050	0.047	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	110.2375	0.243	2	110.2375	0.059	2	110.2750	0.187	8	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	110.2875	0.499	6	110.2875	0.249	6	110.2750	0.187	8	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[5])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(CC[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|C<3>}	109.6720	0.421	2	109.6720	0.178	2	109.7160	0.527	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6])	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6]){4|C<3>}	110.5950	0.000	1	110.5950	0.000	1	109.7160	0.527	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){4|C<3>}	108.9250	0.000	1	108.9250	0.000	1	109.7160	0.527	4	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]N[5])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]N[5])(N[5a]C[5a]H){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	112.0187	0.424	3	111.8411	0.115	7	111.8411	0.115	7	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]N[5])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]N[5])(N[5a]C[5a]H){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Zn<5>,5|C<3>}	111.7080	0.236	4	111.8411	0.115	7	111.8411	0.115	7	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	109.5780	0.000	1	109.5780	0.000	1	110.7962	0.578	20	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Rh<4>,2|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	110.4370	0.000	1	110.7238	0.627	13	110.7962	0.578	20	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	110.7477	0.822	12	110.7238	0.627	13	110.7962	0.578	20	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	111.2250	0.589	4	111.1562	0.224	6	110.7962	0.578	20	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|P<4>,2|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	111.0185	0.146	2	111.1562	0.224	6	110.7962	0.578	20	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(N[5a]C[5a]H){2|H<1>,6|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	111.4476	0.545	5	111.4476	0.297	5	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){1|N<3>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]H){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	112.0550	0.000	1	112.0550	0.000	1	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|N<2>,2|S<2>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]H){6|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]H){6|C<3>}	109.8460	0.165	2	109.8460	0.027	2	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	110.6265	1.454	4	110.7408	1.650	5	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	111.1980	0.000	1	110.7408	1.650	5	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){1|N<3>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,4|C<3>}	111.5760	0.000	1	111.5760	0.000	1	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	110.1200	0.110	2	110.1200	0.012	2	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	109.1000	0.075	2	109.1000	0.006	2	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	110.1857	0.595	4	110.1857	0.354	4	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,2|C<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,2|C<4>,3|C<3>}	110.1635	0.428	2	110.1635	0.183	2	110.5740	0.999	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	107.9200	0.000	1	107.9200	0.000	1	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<2>,3|C<3>}	111.2842	0.489	5	111.2842	0.239	5	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	109.8495	0.254	4	109.8495	0.065	4	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	109.6970	0.000	1	109.6970	0.000	1	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	109.4140	0.281	2	109.4140	0.079	2	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Cl<1>,1|C<3>}	108.9920	0.000	1	108.9920	0.000	1	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Re<6>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	110.2000	0.000	1	110.2000	0.000	1	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	111.2140	0.040	2	111.2140	0.002	2	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	111.3606	1.281	13	111.3606	1.641	13	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	110.0597	0.102	3	110.0597	0.010	3	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	109.9580	0.000	2	109.9580	0.000	2	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	110.2926	0.455	7	110.2926	0.207	7	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	109.3013	0.301	4	109.5666	0.116	9	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	109.7788	0.195	5	109.5666	0.116	9	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(N[5a]C[5a]H){1|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|C<3>,1|O<2>}	110.4220	0.000	1	110.4220	0.000	1	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	110.3930	0.130	2	110.3930	0.017	2	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2){1|C<3>,1|H<1>}	110.2280	0.000	1	110.2280	0.000	1	110.3864	1.098	55	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	110.0650	0.000	1	110.0650	0.000	1	110.0650	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	110.5080	0.000	1	110.8390	0.288	6	110.8390	0.288	6	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	110.9052	0.572	5	110.8390	0.288	6	110.8390	0.288	6	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,6|C<3>}	110.1217	0.296	3	110.1217	0.087	3	110.4304	0.465	9	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.1470	0.512	2	110.1470	0.262	2	110.4304	0.465	9	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|I<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,1|H<1>,1|I<1>,4|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.8038	0.872	4	110.8038	0.760	4	110.4304	0.465	9	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	109.8430	0.000	1	110.2735	0.371	2	110.2735	0.371	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	110.7040	0.000	1	110.2735	0.371	2	110.2735	0.371	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,6|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]C[5a]H){1|S<2>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.8890	0.000	1	110.8890	0.000	1	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.4020	0.000	1	110.7600	0.098	5	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){6|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.8495	0.277	4	110.7600	0.098	5	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	111.1263	0.274	3	111.1263	0.075	3	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){6|C<3>}	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,5|C<3>}	112.1630	0.000	1	112.1630	0.000	1	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.7260	0.000	1	110.4445	0.158	2	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.1630	0.000	1	110.4445	0.158	2	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	111.2745	0.405	2	111.2745	0.164	2	110.9764	0.256	14	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	109.3735	0.216	2	109.3735	0.047	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	109.9865	0.337	2	110.1160	0.063	4	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	110.2455	0.093	2	110.1160	0.063	4	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	109.9930	0.000	1	110.2925	0.179	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){4|C<3>}	110.5920	0.000	1	110.2925	0.179	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	110.6680	0.044	2	110.6680	0.002	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	110.1280	0.085	2	110.1280	0.007	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	110.1520	0.161	2	110.1520	0.026	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	110.6510	0.000	1	109.3192	1.695	12	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	110.1970	0.000	1	109.3192	1.695	12	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	109.0983	1.317	10	109.3192	1.695	12	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	110.2990	0.298	2	110.2990	0.089	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	110.3060	0.000	1	109.9958	0.293	9	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	109.9570	0.566	8	109.9958	0.293	9	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	109.2755	0.395	2	109.5218	0.078	6	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	109.6450	0.130	4	109.5218	0.078	6	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,2|C<4>}	109.7140	0.205	2	109.7140	0.042	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|O<2>}	111.8035	0.108	2	111.8035	0.012	2	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|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>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<4>}	110.8300	0.000	1	110.8300	0.000	1	109.8975	0.807	48	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS){4|C<3>}	110.2230	0.000	1	110.2230	0.000	1	110.2230	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	110.7930	0.000	1	110.7930	0.000	1	110.7930	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	110.5080	0.000	1	110.5080	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	110.2600	0.000	1	110.2600	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	110.7280	0.000	1	110.7280	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){1|C<3>,1|C<4>}	110.8555	0.011	2	110.8555	0.000	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	110.1040	0.225	2	110.1040	0.051	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	111.6550	1.155	3	110.6229	0.641	14	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	110.3415	0.400	11	110.6229	0.641	14	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N){1|C<3>,1|C<4>}	109.5300	0.156	2	109.5300	0.024	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	110.2940	0.000	1	110.2940	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){2|C<3>}	110.9360	0.000	1	110.9360	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){2|C<3>}	110.8950	0.000	1	110.8950	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	110.3372	0.323	4	110.3372	0.105	4	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	111.0810	0.000	1	111.0810	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N){1|C<3>,1|C<4>}	110.1280	0.132	2	110.1280	0.017	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S){1|C<3>,1|C<4>}	111.4368	0.424	6	111.4368	0.180	6	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	109.9850	0.079	2	109.9850	0.006	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	110.0070	0.000	1	110.0070	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	109.3800	0.397	4	109.3800	0.158	4	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	110.7820	0.000	1	110.7820	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	110.7600	0.000	1	110.7600	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|C<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<2>,1|C<3>}	112.3280	0.000	1	111.1562	0.438	6	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	110.9218	0.367	5	111.1562	0.438	6	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	109.1180	0.000	1	109.1180	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	109.3925	0.652	4	109.3925	0.425	4	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	109.0610	0.000	1	109.0610	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	109.5960	0.000	1	109.5960	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	109.9955	0.132	2	109.9955	0.017	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(CC[5]Pd)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(CC[5]Pd){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	108.1900	0.000	1	108.1900	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	111.6445	0.781	2	111.6445	0.611	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){4|C<3>}	108.4580	0.000	1	108.4580	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){4|C<3>}	110.4165	0.121	2	110.4165	0.015	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){2|C<3>}	111.3570	0.724	2	111.3570	0.524	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	109.8539	0.492	8	109.8539	0.242	8	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){4|C<3>}	110.4895	0.566	2	110.4895	0.321	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|F<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|F<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|F<1>}	111.4160	0.000	1	111.4160	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	109.4550	0.000	1	109.4550	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	111.1570	0.000	1	111.1570	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	110.3050	0.000	1	110.3050	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	109.6075	0.629	2	109.6075	0.395	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	109.9417	0.186	3	109.9417	0.035	3	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6]){1|C<3>,1|H<1>}	108.2590	2.435	2	108.2590	5.931	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	110.2562	0.377	4	110.2562	0.142	4	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	109.9440	0.000	1	109.9440	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	110.3330	0.000	1	110.3330	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5]){1|C<3>,1|H<1>}	110.1820	0.000	1	110.1820	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<3>,1|H<1>}	108.5400	0.251	3	108.5400	0.063	3	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){1|C<3>,1|H<1>}	110.5760	0.000	1	110.5760	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	109.3999	0.855	12	109.3999	0.731	12	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6]){1|C<3>,1|H<1>}	109.1143	1.532	3	109.1143	2.347	3	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	109.6466	1.027	16	109.6466	1.054	16	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O){1|C<3>,1|H<1>}	109.0220	0.000	1	109.0220	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	110.9018	0.330	5	110.9018	0.109	5	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	110.0390	0.000	1	110.0390	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	109.7931	1.235	151	109.7931	1.524	151	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	110.5800	0.402	5	110.5800	0.162	5	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	110.0645	0.478	4	110.0645	0.228	4	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	109.4425	0.370	2	109.4425	0.137	2	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	109.8353	0.430	3	109.8353	0.185	3	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	108.6550	0.000	1	108.6550	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2){1|C<3>,1|H<1>}	110.8610	0.000	1	110.8610	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O){1|C<3>,1|H<1>}	109.0680	0.000	1	109.0680	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	108.8380	0.000	1	108.8380	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	109.5750	0.000	1	109.5750	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|O<2>}	109.9950	0.000	1	109.9950	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	110.0730	0.048	4	110.0730	0.002	4	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	109.6900	0.000	1	109.6900	0.000	1	109.9374	1.204	317	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[5])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])2(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	109.8260	0.000	1	109.8260	0.000	1	109.8260	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C[6])(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	110.0010	0.000	1	110.0010	0.000	1	110.0010	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|O<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	108.5935	0.190	2	108.5935	0.036	2	108.5935	0.036	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>}	111.2250	0.000	1	110.2770	1.797	2	110.2770	1.797	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>}	109.3290	0.000	1	110.2770	1.797	2	110.2770	1.797	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	109.5190	0.000	1	110.1960	0.917	2	110.1960	0.917	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|O<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	110.8730	0.000	1	110.1960	0.917	2	110.1960	0.917	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	110.2933	0.465	4	110.2933	0.216	4	110.3528	0.114	8	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){2|C<3>,2|C<4>,2|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	110.4123	0.198	4	110.4123	0.039	4	110.3528	0.114	8	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|C<4>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	110.4491	0.312	15	110.4491	0.097	15	110.2234	0.351	41	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|F<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H){1|B<4>,1|F<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(N[5a]C[5a]H){1|F<1>,2|H<1>,3|C<3>}	111.2940	0.242	3	111.2940	0.059	3	110.2234	0.351	41	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	110.5827	0.287	6	109.9366	0.294	23	110.2234	0.351	41	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	109.7930	0.000	1	109.9366	0.294	23	110.2234	0.351	41	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	109.7033	0.421	16	109.9366	0.294	23	110.2234	0.351	41	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[6]C[6,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	110.4823	0.534	3	110.4823	0.285	3	109.9624	0.666	5	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	109.1825	0.262	2	109.1825	0.069	2	109.9624	0.666	5	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO){1|C<3>,1|C<4>}	107.6510	0.581	2	107.6510	0.338	2	107.6510	0.338	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])2(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6])2(H){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	110.0190	0.000	1	110.0190	0.000	1	110.0190	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	111.0470	0.000	1	111.0470	0.000	1	111.0470	0.000	1	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]B[6a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|B<3>,2|H<1>,3|C<3>}	C[5a](C[6a]B[6a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	111.5030	0.242	2	111.5030	0.058	2	110.6939	0.413	10	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){6|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,7|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	111.3410	0.000	1	111.3410	0.000	1	110.6939	0.413	10	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	110.6597	0.273	3	110.3703	0.199	7	110.6939	0.413	10	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	110.1532	0.450	4	110.3703	0.199	7	110.6939	0.413	10	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[5,6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[5,6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	110.6730	0.133	4	110.6730	0.018	4	109.9996	0.699	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	108.9497	0.311	3	108.9497	0.097	3	109.9996	0.699	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	110.5983	0.369	3	110.6381	0.057	7	109.9996	0.699	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	110.6680	0.144	4	110.6381	0.057	7	109.9996	0.699	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	109.9090	0.000	1	109.9090	0.000	1	109.9996	0.699	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	109.8285	0.353	4	109.8285	0.125	4	109.9996	0.699	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	109.3520	1.110	5	109.3520	1.231	5	109.9996	0.699	24	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){2|C<3>,2|C<4>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	111.2650	0.361	4	111.2650	0.130	4	111.2797	0.563	10	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	110.7082	0.456	4	110.7082	0.208	4	111.2797	0.563	10	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(H){2|C<3>,2|N<2>,2|S<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	112.4520	0.000	2	112.4520	0.000	2	111.2797	0.563	10	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	108.7385	0.101	2	108.7385	0.010	2	108.7385	0.010	2	110.2402	1.335	766	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	110.1375	0.142	2	110.1375	0.020	2	110.7870	0.368	5	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	111.2200	0.149	3	111.2200	0.022	3	110.7870	0.368	5	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[4]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H)	C[5a](C[4]C[4,6]C[4])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[4]C[4,6]C[4])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CF3)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(H){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CF3){1|N<3>,1|O<1>,2|C<3>}	110.8815	0.190	2	110.8815	0.036	2	110.8815	0.036	2	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	109.9120	0.000	1	109.9120	0.000	1	110.3931	0.845	7	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	111.1040	1.295	2	111.1040	1.678	2	110.3931	0.845	7	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	110.8145	0.407	2	110.8145	0.165	2	110.3931	0.845	7	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	109.5015	0.193	2	109.5015	0.037	2	110.3931	0.845	7	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a,5a]C)2(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[5a]2H)	N[5a](C[5a]C[5a,5a]C)2(H){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[5a]2H){1|N<3>,3|C<3>}	113.2850	0.000	2	113.2850	0.000	2	113.2850	0.000	2	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH){1|H<1>,3|C<3>}	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]S[5])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]S[5])(N[5a]C[5a]H){1|C<4>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){2|C<3>}	110.2140	0.000	1	110.2140	0.000	1	110.2140	0.000	1	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	110.6915	0.180	2	110.6915	0.033	2	110.3718	0.640	12	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	110.7255	0.203	2	110.7255	0.041	2	110.3718	0.640	12	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	111.0590	0.000	1	111.0590	0.000	1	110.3718	0.640	12	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	109.9310	0.000	1	109.9310	0.000	1	110.3718	0.640	12	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	110.2053	1.297	4	110.1063	1.084	6	110.3718	0.640	12	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.9085	0.510	2	110.1063	1.084	6	110.3718	0.640	12	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CF3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	110.5400	0.000	1	110.5400	0.000	1	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	110.6610	0.000	1	110.6610	0.000	1	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){2|C<3>}	110.7660	0.000	1	110.7660	0.000	1	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	111.6430	0.000	1	111.6515	0.000	2	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	111.6600	0.000	1	111.6515	0.000	2	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	111.1220	0.000	1	111.1220	0.000	1	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	111.5230	0.820	2	111.5230	0.673	2	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS){1|C<3>,1|H<1>}	109.7685	0.349	2	109.7685	0.122	2	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|S<2>}	111.0430	0.000	1	111.0430	0.000	1	110.9107	0.553	11	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	110.4780	0.000	2	110.4780	0.000	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	110.4060	0.000	1	110.4060	0.000	1	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	109.0230	0.000	2	109.0230	0.000	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	109.9200	0.000	1	109.9200	0.000	1	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	111.0740	0.023	2	111.0740	0.001	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){4|C<3>}	110.4860	0.000	1	110.4860	0.000	1	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	110.7725	0.136	2	110.7725	0.019	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	109.7862	0.154	4	109.7862	0.024	4	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	110.0940	0.000	1	110.0940	0.000	1	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	109.9283	0.047	3	109.9283	0.002	3	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<3>}	110.8020	0.291	4	110.8020	0.085	4	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){4|C<3>}	110.4330	0.000	1	110.4330	0.000	1	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	110.4895	0.254	2	110.4895	0.064	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	110.3780	0.042	2	110.3780	0.002	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){4|C<3>}	110.3160	0.000	2	110.3160	0.000	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	110.8697	0.505	4	110.8697	0.255	4	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	110.5070	0.057	2	110.5070	0.003	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){4|C<3>}	110.5030	0.092	2	110.5030	0.008	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	110.1295	0.306	2	110.1295	0.094	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	110.3280	0.000	1	110.3280	0.000	1	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	110.1340	0.025	2	110.1340	0.001	2	110.3463	0.251	43	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|S<2>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO){2|C<3>}	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|C<3>}	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)(N[5a]C[5a]H)(CH3){1|C<3>,1|N<3>}	109.8480	0.000	1	109.8480	0.000	1	110.1175	0.145	2	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|C<3>}	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)(N[5a]C[5a]H)(CH3){1|C<3>,1|N<3>}	110.3870	0.000	1	110.3870	0.000	1	110.1175	0.145	2	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5a,6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6]C[5a,6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	109.6860	0.000	1	109.6860	0.000	1	110.4015	0.350	17	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CF3)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|C<4>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	109.8220	0.000	1	109.8220	0.000	1	110.4015	0.350	17	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Fe<4>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	110.8060	0.000	1	110.8060	0.000	1	110.4015	0.350	17	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Pd<4>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	110.3760	0.000	1	110.3760	0.000	1	110.4015	0.350	17	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	110.3805	0.217	2	110.3805	0.047	2	110.4015	0.350	17	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	110.7649	0.533	7	110.7649	0.284	7	110.4015	0.350	17	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	110.0050	0.654	4	110.0050	0.428	4	110.4015	0.350	17	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO){1|C<3>,1|C<4>}	109.8360	0.730	2	109.8360	0.533	2	110.5238	0.675	10	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	111.0927	0.332	6	111.0927	0.110	6	110.5238	0.675	10	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CF3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	109.5050	0.167	2	109.5050	0.028	2	110.5238	0.675	10	110.5156	0.552	115	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C[6a])(CC[6a]C[5]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(CC[6a]C[5]H)(N[5a]C[5a]H){4|C<3>}	108.7760	0.158	2	108.7760	0.025	2	108.7760	0.025	2	108.7760	0.025	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	4:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C-4:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<3>,3|C<4>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	111.1880	0.154	2	111.1880	0.024	2	111.1880	0.024	2	111.1880	0.024	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	107.5800	0.000	1	107.5800	0.000	1	108.3162	0.498	5	108.3162	0.498	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<4>}	108.6133	0.762	3	108.6133	0.581	3	108.3162	0.498	5	108.3162	0.498	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	108.1610	0.000	1	108.1610	0.000	1	108.3162	0.498	5	108.3162	0.498	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|C<3>,1|C<4>}	108.1837	0.102	3	108.1837	0.010	3	108.1012	0.072	6	108.1220	0.063	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<4>}	108.0187	0.387	3	108.0187	0.150	3	108.1012	0.072	6	108.1220	0.063	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:2:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH){1|P<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC){2|C<4>}	108.2470	0.000	1	108.2470	0.000	1	108.2470	0.000	1	108.1220	0.063	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5a]2H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|Br<1>,1|I<1>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	111.3340	1.609	2	111.3340	2.590	2	111.3340	2.590	2	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:F-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|F<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F){1|C<3>,1|C<4>}	108.0960	0.847	2	108.0960	0.718	2	108.0960	0.718	2	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	110.8390	0.000	1	110.8390	0.000	1	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.7591	0.293	16	109.7591	0.086	16	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.4600	0.493	4	109.4600	0.243	4	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.8170	0.000	2	109.8170	0.000	2	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.9069	0.269	8	109.9069	0.072	8	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	110.4400	0.000	1	110.4400	0.000	1	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	110.1343	0.333	3	110.1343	0.111	3	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.7687	0.286	4	109.7687	0.082	4	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.6220	0.078	2	109.6220	0.006	2	109.8262	0.136	41	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2H){1|W<7>,2|C<4>,5|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	110.3060	0.000	1	110.3060	0.000	1	109.7195	0.688	2	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]N[6]2H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]N[6]2H){2|H<1>,4|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.1330	0.000	1	109.1330	0.000	1	109.7195	0.688	2	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H){1|C<4>,1|H<1>}	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)(N[5a]C[5a]H)(H){1|H<1>,1|S<4>}	108.5600	0.000	1	108.5600	0.000	1	108.5600	0.000	1	109.7908	0.449	49	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|C<4>,1|H<1>}	109.2989	0.387	19	109.2989	0.150	19	109.2989	0.150	19	109.2989	0.150	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6]C)2(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CH3)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a,6]C)2(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H){1|H<1>,4|C<4>}	110.0660	0.000	1	110.0660	0.000	1	110.0660	0.000	1	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|C<4>}	109.5150	0.000	1	109.5150	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	110.7565	0.293	2	110.7565	0.086	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	109.9260	0.000	1	109.9260	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]2C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	110.3030	0.338	2	110.3030	0.114	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	109.5555	0.129	2	109.5555	0.017	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){2|C<4>}	109.5803	0.160	4	109.5803	0.025	4	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	109.6515	0.172	2	109.6515	0.030	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	110.3375	0.052	2	110.3375	0.003	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	110.3865	0.264	6	110.3865	0.070	6	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	109.6945	0.523	4	109.6945	0.273	4	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){2|C<4>}	109.9925	0.414	2	109.9925	0.171	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS){2|C<4>}	110.0940	0.000	1	110.0940	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	110.6783	0.346	8	110.5456	0.172	10	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	110.0150	0.078	2	110.5456	0.172	10	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O){2|C<4>}	111.0850	0.000	1	111.0850	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){2|C<4>}	110.1690	0.000	1	110.1690	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[5]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[5]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	109.5640	0.000	1	109.5640	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	110.2610	0.000	1	110.2610	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|F<1>,1|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|F<1>}	110.3450	0.382	2	110.3450	0.146	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	109.6610	0.000	1	109.6610	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	110.4140	0.000	1	110.4140	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<4>,1|H<1>}	111.4235	0.423	4	111.4235	0.179	4	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	111.5521	0.245	8	111.5521	0.060	8	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	110.5410	0.547	2	110.5410	0.300	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<4>,1|H<1>}	110.2410	0.000	1	110.2410	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	109.7597	0.818	13	109.7597	0.669	13	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	110.1863	0.285	4	110.1863	0.081	4	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	110.0800	0.000	1	110.0800	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	109.4975	0.344	2	109.4975	0.119	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	112.3230	0.000	1	112.3230	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	110.3075	0.282	2	110.3075	0.080	2	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	110.2939	0.390	7	110.2939	0.152	7	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	110.1960	0.095	3	110.1960	0.009	3	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>}	110.2900	0.000	1	110.2900	0.000	1	110.3068	0.528	96	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC){1|C<3>,1|C<4>}	110.2247	0.168	3	110.2247	0.028	3	110.2247	0.028	3	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2C){1|C<4>,1|H<1>,1|P<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(C[6]C[6]2H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(O){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(C[6]C[6]2H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH){1|C<3>,1|C<4>}	110.9260	0.000	1	110.9260	0.000	1	110.9260	0.000	1	110.3130	0.505	102	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C-4:	C[5,5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5,5a]C)2(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5,5a]C)2(H){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>,1|S<2>}	111.7025	0.290	4	111.7025	0.084	4	111.7025	0.084	4	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3){2|C<4>}	111.3790	0.000	1	111.3790	0.000	1	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<4>}	111.2020	0.042	2	111.2020	0.002	2	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>}	112.0650	0.000	1	112.0650	0.000	1	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<4>,3|C<3>}	110.7500	0.000	1	110.7500	0.000	1	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	110.7060	0.000	1	110.7060	0.000	1	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|C<4>}	110.9757	0.278	7	110.9757	0.077	7	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH){1|C<4>,3|C<3>}	110.5900	0.297	2	110.5900	0.088	2	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<3>}	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	111.3210	0.000	1	112.1253	0.515	3	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	112.5275	0.245	2	112.1253	0.515	3	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	109.9110	0.712	3	109.9110	0.506	3	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	110.9760	0.000	1	110.9760	0.000	1	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.8918	0.258	4	110.8918	0.067	4	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	110.6184	0.427	8	110.6184	0.183	8	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.6527	0.624	30	110.6527	0.390	30	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.5423	0.400	138	110.5423	0.160	138	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	111.4370	0.247	2	111.4370	0.061	2	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>}	110.4240	0.102	2	110.4240	0.010	2	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	110.6393	0.207	4	110.6393	0.043	4	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO){1|C<4>,1|H<1>}	110.5580	0.363	2	110.5580	0.132	2	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	110.3930	0.604	3	110.3930	0.364	3	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	110.0690	0.000	1	110.0690	0.000	1	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	110.3176	0.451	8	110.3176	0.204	8	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	110.9304	0.664	5	110.9304	0.441	5	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	110.0940	1.426	4	110.0940	2.033	4	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<4>,1|H<1>}	110.9180	0.000	1	110.9180	0.000	1	110.6088	0.282	234	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(PC[6a]2O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(PC[6a]2O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<4>,1|P<4>}	109.7240	0.000	1	109.7240	0.000	1	109.7240	0.000	1	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a]C[5a]P)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN)	N[5a](C[5a]C[5a]P)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	110.5385	0.337	2	110.5385	0.114	2	110.5385	0.114	2	110.6227	0.298	241	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:4:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	107.5710	0.000	1	107.5710	0.000	1	107.2050	0.162	3	107.2050	0.162	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:4:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(C[6]N[6]2H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a]H)(C[6]N[6]2H)(N[5a]C[5a]){2|N<3>,4|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	107.0220	0.352	2	107.0220	0.124	2	107.2050	0.162	3	107.2050	0.162	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:4:3:	3:4:3:	C[5a]-3:C[5a]-3:C-1:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a]-3:C[5]-4:N[5a]-3:	N[5a](C[5a]C[5a]C[5])2(C)	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[5])2(C){2|Fe<10>,6|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(N[5a]C[5a]C){1|Fe<10>,2|H<1>,6|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(N[5a]C[5a]C){1|Fe<10>,2|H<1>,6|C<4>}	109.4950	0.000	1	109.4950	0.000	1	109.4950	0.000	1	109.4950	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:2:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	107.5265	0.224	4	107.5265	0.050	4	107.5265	0.050	4	107.5265	0.050	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	106.5958	1.595	4	106.5958	2.543	4	109.4745	1.191	53	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.9212	0.371	17	109.9212	0.138	17	109.4745	1.191	53	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.6074	0.730	29	109.6074	0.533	29	109.4745	1.191	53	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.2040	0.000	1	109.2040	0.000	1	109.4745	1.191	53	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.6435	0.046	2	109.6435	0.002	2	109.4745	1.191	53	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.5690	0.000	1	109.5690	0.000	1	109.5340	0.031	3	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,3|H<1>}	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.5165	0.247	2	109.5165	0.061	2	109.5340	0.031	3	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	110.0650	0.065	2	110.0650	0.004	2	109.7223	0.178	6	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.1440	0.000	1	109.1440	0.000	1	109.7223	0.178	6	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.3150	0.000	1	109.6867	0.156	3	109.7223	0.178	6	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	109.8725	0.323	2	109.6867	0.156	3	109.7223	0.178	6	109.5014	1.036	62	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]N)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]N)(H){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5]){1|C<4>,1|H<1>,2|C<3>}	109.9060	0.000	1	109.9060	0.000	1	109.9060	0.000	1	109.9060	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	109.3030	0.000	1	109.3030	0.000	1	109.3030	0.000	1	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	109.5812	0.057	4	109.5812	0.003	4	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	109.9775	0.156	2	109.9775	0.024	2	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	111.1430	0.000	1	111.1430	0.000	1	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	109.7213	0.159	6	109.7213	0.025	6	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	109.9890	0.000	1	109.9890	0.000	1	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	110.2490	0.171	4	110.2490	0.029	4	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	109.4890	0.178	6	109.4890	0.032	6	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	109.3050	0.610	4	109.3050	0.372	4	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	109.3688	0.445	4	109.3688	0.198	4	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	109.3270	0.214	2	109.3270	0.046	2	109.6770	0.222	34	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,6a]2C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|H<1>,3|C<3>}	C[5a](C[5]C[5,6a]2C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,6|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	110.1170	0.629	4	110.1170	0.396	4	110.3311	0.852	7	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	112.0430	0.000	1	112.0430	0.000	1	110.3311	0.852	7	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	109.9035	0.667	2	109.9035	0.445	2	110.3311	0.852	7	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[5]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|C<4>,5|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	110.9470	0.000	1	110.9470	0.000	1	110.5160	0.372	2	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	110.0850	0.000	1	110.0850	0.000	1	110.5160	0.372	2	109.8107	0.386	44	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	110.4775	0.701	4	110.4775	0.491	4	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	109.9010	0.358	2	109.9010	0.128	2	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	111.0410	0.000	1	111.0410	0.000	1	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.5010	0.000	1	110.5010	0.000	1	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.3601	0.669	84	110.3601	0.448	84	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){2|C<4>}	109.8185	0.228	2	109.8185	0.052	2	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.9980	0.000	1	110.9980	0.000	1	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.8487	0.329	10	110.8487	0.108	10	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.3710	0.000	1	110.3710	0.000	1	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.5500	0.499	2	110.5500	0.249	2	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	109.7660	0.000	1	109.7660	0.000	1	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.7560	0.000	1	110.7560	0.000	1	110.4056	0.411	110	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]C)(H)	C[5a](C[5,5]C[5,5]C[5]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	N[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5,5]C[5,5]C[5]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|P<4>,2|C<3>,3|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.6317	0.375	7	110.6317	0.140	7	110.6317	0.140	7	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<4>,3|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,1|O<2>,2|H<1>,4|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	110.2800	0.000	1	110.2800	0.000	1	110.3233	0.014	3	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH){1|C<4>,1|H<1>}	110.3450	0.160	2	110.3450	0.026	2	110.3233	0.014	3	110.4168	0.386	120	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	4:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	110.4187	0.332	20	110.4187	0.110	20	110.4181	0.105	21	110.4181	0.105	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	4:3:3:	4:3:3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	110.4060	0.000	1	110.4060	0.000	1	110.4181	0.105	21	110.4181	0.105	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	105.1146	1.262	24	105.1146	1.594	24	105.1601	1.483	27	105.1601	1.483	27	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(NC[5])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(NC[5])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	104.5360	0.000	1	104.5360	0.000	1	105.1601	1.483	27	105.1601	1.483	27	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(NN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(NN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	106.0180	0.028	2	106.0180	0.001	2	105.1601	1.483	27	105.1601	1.483	27	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|H<1>}	108.6513	0.429	3	108.6513	0.184	3	108.6513	0.184	3	110.7682	18.048	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC)	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S)	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S){1|H<1>,1|O<1>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O){1|S<1>}	117.1190	0.000	1	117.1190	0.000	1	117.1190	0.000	1	110.7682	18.048	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5])	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5]){1|C<3>}	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O){1|N<2>}	117.8230	0.000	1	117.8230	0.000	1	117.8230	0.000	1	117.8230	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	104.3960	0.186	3	104.3960	0.034	3	104.3872	0.023	4	104.3872	0.023	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	104.3610	0.000	1	104.3610	0.000	1	104.3872	0.023	4	104.3872	0.023	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NN)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NN){1|N<3>}	C[5a](N[5a]C[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)(H){1|N<3>}	106.0610	0.000	1	106.0610	0.000	1	106.0610	0.000	1	107.6440	5.012	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|H<1>}	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|C<3>}	109.2270	0.000	1	109.2270	0.000	1	109.2270	0.000	1	107.6440	5.012	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>}	106.7180	0.000	1	106.7180	0.000	1	106.6740	0.004	2	106.6740	0.004	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(NH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO)	N[5a](C[5a]N[5a]C)2(NH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO){1|C<4>}	106.6300	0.000	1	106.6300	0.000	1	106.6740	0.004	2	106.6740	0.004	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	109.0400	0.000	1	109.0400	0.000	1	108.5371	0.393	10	108.6330	0.454	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	108.3455	0.538	2	108.3455	0.290	2	108.5371	0.393	10	108.6330	0.454	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	109.0150	0.000	1	109.0150	0.000	1	108.5371	0.393	10	108.6330	0.454	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	107.8915	0.442	2	107.8915	0.195	2	108.5371	0.393	10	108.6330	0.454	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	109.1975	0.760	2	109.1975	0.578	2	108.5371	0.393	10	108.6330	0.454	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	108.2235	0.114	2	108.2235	0.013	2	108.5371	0.393	10	108.6330	0.454	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH)	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH){1|H<1>}	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O){1|C<4>}	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	108.6330	0.454	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.5250	0.662	2	106.5250	0.438	2	106.5250	0.438	2	108.2640	4.768	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(H){2|H<1>}	110.0030	1.331	2	110.0030	1.771	2	110.0030	1.771	2	108.2640	4.768	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	106.7500	0.000	1	106.7500	0.000	1	106.7500	0.000	1	106.7500	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	108.6240	0.072	2	108.6240	0.005	2	108.6240	0.005	2	108.6240	0.005	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O)	N[5a](C[5a]C[5a,6a]O)2(OH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O){1|H<1>,1|O<1>,2|C<3>}	114.2740	0.000	1	114.2740	0.000	1	114.2740	0.000	1	114.2740	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	105.7320	0.041	4	105.7320	0.002	4	105.9846	1.203	8	105.9846	1.203	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5]){1|C<3>}	105.7190	0.000	1	105.7190	0.000	1	105.9846	1.203	8	105.9846	1.203	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5a]){1|C<3>}	105.1040	0.000	1	105.1040	0.000	1	105.9846	1.203	8	105.9846	1.203	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a]){1|C<3>}	105.4840	0.000	1	105.4840	0.000	1	105.9846	1.203	8	105.9846	1.203	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SH){1|C<3>}	108.6420	0.000	1	108.6420	0.000	1	105.9846	1.203	8	105.9846	1.203	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NN){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|N<3>,1|O<2>,2|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	105.5200	0.000	1	105.5200	0.000	1	105.5200	0.000	1	105.7990	0.156	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	106.0780	0.000	1	106.0780	0.000	1	106.0780	0.000	1	105.7990	0.156	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:O-2:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC[6])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]O)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC[6]){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]O)(N[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H){3|C<3>}	109.6100	0.000	1	109.6100	0.000	1	109.6100	0.000	1	109.6100	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-2:	C[6]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]N)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	104.7218	0.695	4	104.7218	0.482	4	104.7218	0.482	4	105.2082	0.914	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NC){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	106.5560	0.000	1	106.5560	0.000	1	106.1810	0.281	2	105.2082	0.914	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NC)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NC){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	105.8060	0.000	1	105.8060	0.000	1	106.1810	0.281	2	105.2082	0.914	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]O)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]O){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]O)(H){2|C<3>}	112.7180	0.000	1	112.7180	0.000	1	112.2175	0.501	2	112.2175	0.501	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]O){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H){1|C<3>,1|H<1>}	111.7170	0.000	1	111.7170	0.000	1	112.2175	0.501	2	112.2175	0.501	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(NC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(NC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	110.6540	0.000	1	110.6540	0.000	1	110.6540	0.000	1	111.3230	0.895	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(OH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO)	N[5a](C[5a]C[5a]C)2(OH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO){2|C<3>}	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	111.3230	0.895	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:N-2:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(NC)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]N)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(NC){2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]N){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[5a]P)(N[5a]C[5a]O)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]P)(N[5a]C[5a]O)(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H){1|C<4>,1|P<4>}	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:Ge-2:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(GeCl)	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH)	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH)	N[5a](C[5a]C[5a]C)2(GeCl){2|H<1>}	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	108.6660	0.000	1	108.6660	0.000	1	108.6660	0.000	1	108.6660	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(C[5]N[5]2)	C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(C[5]N[5]2){2|N<2>}	C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(H){1|H<1>,2|N<2>}	104.8925	0.240	2	104.8925	0.057	2	104.8925	0.057	2	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|C<3>}	104.5800	0.000	1	104.5800	0.000	1	104.4107	0.041	3	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)2	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)2{1|N<2>,3|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>}	104.1880	0.000	1	104.1880	0.000	1	104.4107	0.041	3	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2{1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|N<2>}	104.4640	0.000	1	104.4640	0.000	1	104.4107	0.041	3	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(C[6]C[6]2)	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(C[6]C[6]2){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	103.5985	0.018	2	103.5985	0.000	2	103.5985	0.000	2	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	103.4060	0.000	1	103.6528	0.412	22	103.6654	0.397	23	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	103.6646	0.655	21	103.6528	0.412	22	103.6654	0.397	23	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(C[6a]N[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(C[6a]N[6a]2){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|N<2>}	103.9420	0.000	1	103.9420	0.000	1	103.6654	0.397	23	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	105.4185	0.298	11	105.4185	0.089	11	105.5404	0.084	18	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	105.7665	0.123	6	105.7665	0.015	6	105.5404	0.084	18	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(NNiC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(NNiC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	105.5250	0.000	1	105.5250	0.000	1	105.5404	0.084	18	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N[5]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(N[5]C[5]2)	C[5a](N[5a]C[5a]N[5])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N[5])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(N[5]C[5]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]N[5])(N[5a]N[5a])(H){1|H<1>,2|C<4>}	C[5a](N[5a]C[5a]N[5])(N[5a]N[5a])(H){1|H<1>,2|C<4>}	105.4180	0.286	2	105.4180	0.082	2	105.4180	0.082	2	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(N[5a]C[5a]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	105.8435	0.083	2	105.9375	0.014	4	105.9375	0.014	4	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(N[5a]C[5a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	106.0315	0.016	2	105.9375	0.014	4	105.9375	0.014	4	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]N[5a]H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]N[5a]H)2{1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>}	104.2725	0.093	2	104.2725	0.009	2	104.2548	0.101	17	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>}	104.2524	0.338	15	104.2524	0.114	15	104.2548	0.101	17	104.5234	0.863	71	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	106.8454	0.118	5	106.8454	0.014	5	106.6661	0.109	7	106.8223	0.560	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	106.0850	0.000	1	106.2180	0.035	2	106.6661	0.109	7	106.8223	0.560	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	106.3510	0.000	1	106.2180	0.035	2	106.6661	0.109	7	106.8223	0.560	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	107.0240	0.000	1	107.0240	0.000	1	106.4585	0.640	2	106.8223	0.560	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	105.8930	0.000	1	105.8930	0.000	1	106.4585	0.640	2	106.8223	0.560	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|H<1>}	108.6430	0.000	1	108.6430	0.000	1	108.6430	0.000	1	106.8223	0.560	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|C<2>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH){1|H<1>}	108.4500	0.000	1	108.4500	0.000	1	108.4500	0.000	1	108.4500	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:N[5a]-2:Br-1:	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]Br)(C[5a]N[5a]S)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(Br)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]Br)(C[5a]N[5a]S){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|Br<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(Br){1|S<2>,2|C<3>}	104.2353	0.160	4	104.2353	0.026	4	104.2353	0.026	4	104.2353	0.026	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:O-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OC)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|Ge<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OC){1|Ge<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O){1|O<2>,2|C<3>}	106.5930	0.000	1	106.5930	0.000	1	106.7450	0.046	2	111.9892	30.415	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:O-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OGe)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|Ge<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OGe){1|Ge<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O){1|O<2>,2|C<3>}	106.8970	0.000	1	106.8970	0.000	1	106.7450	0.046	2	111.9892	30.415	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:Se-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SeSe)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SeSe){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Se<2>,2|C<3>}	105.6570	0.334	2	105.6570	0.111	2	105.6570	0.111	2	111.9892	30.415	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:S[5a]-2:N-2:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a]){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	116.0990	0.000	1	116.0990	0.000	1	116.6198	0.189	5	111.9892	30.415	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:S[5a]-2:N-2:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){1|H<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	117.0570	0.000	1	116.7500	0.139	4	116.6198	0.189	5	111.9892	30.415	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:S[5a]-2:N-2:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	116.6477	0.382	3	116.7500	0.139	4	116.6198	0.189	5	111.9892	30.415	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:O-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(OC[6a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(OC[6a]){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|O<2>,2|C<3>}	105.5310	0.000	1	105.5310	0.000	1	105.5310	0.000	1	105.5310	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:2:	3:4:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-4:O-1:	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(NC[6a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,4|C<4>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(NC[6a]){1|O<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O){1|N<2>,2|C<3>}	111.2440	0.000	1	111.2440	0.000	1	111.2440	0.000	1	111.2440	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	105.6790	0.109	2	105.6790	0.012	2	105.6450	0.206	4	105.6450	0.206	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	105.6110	0.775	2	105.6110	0.601	2	105.6450	0.206	4	105.6450	0.206	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5]-3:C[5a]-3:	N[5a]-3:S[5a]-2:C[4]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2)	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH)	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C){1|H<1>,4|S<2>}	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2){1|N<2>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH){1|N<2>,2|C<3>}	111.0970	0.000	1	111.0970	0.000	1	111.0970	0.000	1	106.1069	4.969	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH){1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	105.8970	0.000	1	105.8970	0.000	1	105.8970	0.000	1	106.1069	4.969	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|C<3>,3|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	105.1133	0.246	3	105.1133	0.060	3	105.1133	0.060	3	106.1069	4.969	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]N[5a]C[6])2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]N[5a]C[6])2(NHH){4|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	104.9190	0.000	1	105.2070	0.166	2	105.2070	0.166	2	106.1069	4.969	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]N[5a]C[6])2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]N[5a]C[6])2(NHH){4|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	105.4950	0.000	1	105.2070	0.166	2	105.2070	0.166	2	106.1069	4.969	7	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[5a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[5a]2){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	106.5763	0.344	3	106.5763	0.118	3	106.5763	0.118	3	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:B-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[6a]N)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[6a]N){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,2|C<3>}	106.8250	0.000	1	106.8250	0.000	1	106.8250	0.000	1	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	106.3765	0.361	8	106.3765	0.130	8	106.3708	0.114	9	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	106.3250	0.000	1	106.3250	0.000	1	106.3708	0.114	9	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O){5|C<3>}	108.3590	0.000	1	108.3590	0.000	1	108.3590	0.000	1	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){2|C<3>,3|N<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NOO){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|N<3>,2|C<3>}	105.6190	0.532	2	105.6190	0.283	2	105.6190	0.283	2	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCC)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCC){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,2|C<3>}	106.5070	0.000	1	106.5070	0.000	1	106.8904	0.261	7	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,2|C<3>}	106.8660	0.000	1	106.8660	0.000	1	106.8904	0.261	7	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,2|C<3>}	106.9720	0.589	5	106.9720	0.347	5	106.8904	0.261	7	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){3|C<3>}	115.8270	0.000	1	115.8270	0.000	1	116.3862	2.127	4	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){3|C<3>}	116.5727	1.727	3	116.5727	2.983	3	116.3862	2.127	4	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH){1|N<3>}	C[5a](N[5a]C[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)(H){1|N<3>}	106.9520	0.000	1	106.9520	0.000	1	106.9520	0.000	1	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:P-3:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<3>}	105.4630	0.000	1	105.4630	0.000	1	105.8860	0.358	2	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:P-3:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PCC){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<3>}	106.3090	0.000	1	106.3090	0.000	1	105.8860	0.358	2	107.8663	12.138	30	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	104.8000	0.000	1	104.8000	0.000	1	105.0690	0.115	4	105.7002	2.078	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	105.1587	0.352	3	105.1587	0.124	3	105.0690	0.115	4	105.7002	2.078	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:S-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(S)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|S<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(S){1|C<4>,2|C<3>}	108.2250	0.000	1	108.2250	0.000	1	108.2250	0.000	1	105.7002	2.078	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:O-2:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|O<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OH){1|C<4>,2|C<3>}	107.7970	0.000	1	107.7970	0.000	1	107.7970	0.000	1	105.2944	1.399	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH){1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	104.8130	0.000	1	104.8130	0.000	1	104.6939	0.103	7	105.2944	1.399	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO){1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	104.6200	0.313	4	104.6200	0.098	4	104.6939	0.103	7	105.2944	1.399	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CN[5a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CN[5a]HH){1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	104.7820	0.523	2	104.7820	0.274	2	104.6939	0.103	7	105.2944	1.399	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN){1|S<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<4>}	105.2120	0.000	1	105.2120	0.000	1	106.1450	1.741	2	105.2944	1.399	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CN[5a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CN[5a]HH){1|S<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<4>}	107.0780	0.000	1	107.0780	0.000	1	106.1450	1.741	2	105.2944	1.399	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH){1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	106.0085	0.011	2	106.0085	0.000	2	106.0085	0.000	2	106.0085	0.000	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<4>}	106.4965	0.241	4	106.4965	0.058	4	106.5619	0.039	10	106.5747	0.056	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	106.5430	0.000	1	106.5430	0.000	1	106.5619	0.039	10	106.5747	0.056	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>}	106.6140	0.266	3	106.6140	0.071	3	106.5619	0.039	10	106.5747	0.056	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO)	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO){1|C<4>}	106.6240	0.037	2	106.6240	0.001	2	106.5619	0.039	10	106.5747	0.056	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	N[5a](C[5a]N[5a]C)2(N[5a]C[5a]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<4>,2|C<3>}	106.8235	0.254	2	106.8235	0.064	2	106.6173	0.160	3	106.5747	0.056	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)2(N[5a]C[5a]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>}	106.2050	0.000	1	106.2050	0.000	1	106.6173	0.160	3	106.5747	0.056	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.6760	0.849	3	106.6760	0.721	3	106.5807	0.395	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.5050	0.000	1	106.5050	0.000	1	106.5807	0.395	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	107.3890	0.000	1	107.3890	0.000	1	106.5807	0.395	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.2413	0.382	3	106.2413	0.146	3	106.5807	0.395	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<3>}	107.9440	0.000	1	107.9440	0.000	1	107.9440	0.000	1	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|Br<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,2|C<3>}	107.9571	0.353	7	107.9571	0.125	7	107.9571	0.125	7	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	107.4270	0.000	1	107.4270	0.000	1	107.6476	0.051	18	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,2|C<3>}	107.2610	0.000	1	107.6606	0.050	17	107.6476	0.051	18	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|N<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,2|C<3>}	107.7301	0.196	10	107.6606	0.050	17	107.6476	0.051	18	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,2|C<3>}	107.6113	0.218	6	107.6606	0.050	17	107.6476	0.051	18	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	107.4772	0.075	4	107.4772	0.006	4	107.4002	0.059	6	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	107.5680	0.000	1	107.5680	0.000	1	107.4002	0.059	6	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CFFH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CFFH){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	106.9240	0.000	1	106.9240	0.000	1	107.4002	0.059	6	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCCO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	106.2450	0.000	1	106.2450	0.000	1	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCHO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	106.2260	0.000	1	106.2260	0.000	1	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6]2Pd)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6]2Pd){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	106.3130	0.000	1	106.3130	0.000	1	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	106.2380	0.000	1	106.2380	0.000	1	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2Ir)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2Ir){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	106.2900	0.000	1	106.2900	0.000	1	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2Pd)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2Pd){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	105.7130	0.253	2	105.7130	0.064	2	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PPdCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PPdCO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	107.9370	1.213	2	107.6202	1.549	4	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PPdCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PPdCO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	107.3035	1.665	2	107.6202	1.549	4	106.6563	1.099	11	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	108.6537	0.482	3	108.6537	0.232	3	108.7867	0.100	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	108.6420	0.000	1	108.6420	0.000	1	108.7867	0.100	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	109.0027	0.081	3	109.0027	0.007	3	108.7867	0.100	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	108.6830	0.000	1	108.6830	0.000	1	108.7867	0.100	8	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2){2|N<2>,3|C<4>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	109.9350	1.057	3	109.9350	1.117	3	110.0096	0.588	5	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2){2|N<2>,3|H<1>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	110.1215	0.276	2	110.1215	0.076	2	110.0096	0.588	5	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:P-3:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	104.4090	0.000	1	104.4090	0.000	1	104.4090	0.000	1	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	107.6272	1.366	66	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|C<2>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,2|C<3>}	107.1740	0.437	2	107.1740	0.191	2	107.1740	0.191	2	107.1457	0.098	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:O-2:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|N<3>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC){1|C<4>,2|C<3>}	107.0890	0.000	1	107.0890	0.000	1	107.0890	0.000	1	107.1457	0.098	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH){1|C<4>}	107.2690	0.000	1	107.2690	0.000	1	107.2690	0.000	1	107.2690	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN){1|C<4>,2|C<3>}	107.4940	0.000	1	107.4940	0.000	1	107.4940	0.000	1	107.8765	0.293	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[5a]2Pd)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[5a]2Pd){2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){1|P<4>,2|C<3>}	108.2590	0.000	1	108.2590	0.000	1	108.2590	0.000	1	107.8765	0.293	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.8720	0.274	2	106.8720	0.075	2	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.1620	0.000	1	106.1620	0.000	1	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.2075	0.074	2	106.2075	0.006	2	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.2985	0.299	2	106.2985	0.089	2	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.3730	0.000	1	106.3730	0.000	1	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	105.6145	0.416	2	105.6145	0.173	2	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.2175	0.323	2	106.2175	0.104	2	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.4304	0.318	5	106.4304	0.101	5	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.2820	0.000	1	106.2820	0.000	1	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	111.8320	0.000	1	111.8320	0.000	1	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	105.9890	0.000	1	105.9890	0.000	1	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.4027	0.304	4	106.4027	0.093	4	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.2130	0.000	1	106.2130	0.000	1	106.5214	1.350	25	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	112.6800	0.000	1	112.6800	0.000	1	112.6800	0.000	1	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|Br<1>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.5600	0.000	1	106.4115	0.044	2	106.0418	0.279	20	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.2630	0.000	1	106.4115	0.044	2	106.0418	0.279	20	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	106.5190	0.000	1	105.9576	0.274	17	106.0418	0.279	20	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	105.9226	0.519	16	105.9576	0.274	17	106.0418	0.279	20	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|N<2>,1|S<2>,2|H<1>}	106.7320	0.000	1	106.7320	0.000	1	106.0418	0.279	20	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6]C[6]2)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6]C[6]2){1|C<2>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){1|C<2>,1|C<3>,2|H<1>}	107.2420	0.000	1	107.2420	0.000	1	106.7960	0.398	2	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6]N[6]2)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6]N[6]2){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){2|H<1>,2|N<2>}	106.3500	0.000	1	106.3500	0.000	1	106.7960	0.398	2	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[5a]Br)(C[5a]O[5a]O)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C[6a])(Br)	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]Br)(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C[6a])(Br){1|O<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O){1|Br<1>,3|C<3>}	107.5565	1.142	2	107.5565	1.304	2	107.5565	1.304	2	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(O){1|S<1>,1|S<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	105.3590	0.256	2	105.3590	0.066	2	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<3>,1|N<2>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	105.8970	0.608	4	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	105.6705	0.562	2	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	108.0837	0.737	3	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.6720	0.000	1	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.5160	0.000	1	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.5300	0.422	5	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.3542	1.510	55	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){2|N<2>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	105.9490	0.000	1	106.3951	1.934	72	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]N[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]N[6a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<2>,1|N<3>,2|H<1>}	105.9950	0.000	1	106.6209	0.354	9	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]N[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]N[6a]2){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|H<1>,2|N<2>}	106.6991	0.584	8	106.6209	0.354	9	106.3946	1.742	83	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(S){2|C<3>,2|H<1>}	109.7040	0.000	1	109.7040	0.000	1	109.7040	0.000	1	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O){1|H<1>,3|C<3>}	107.9580	0.000	1	107.9580	0.000	1	107.9580	0.000	1	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|S<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	116.6428	0.128	4	116.6428	0.016	4	116.6428	0.016	4	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[6]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){1|C<3>,1|N<3>,2|H<1>}	105.1690	0.000	1	105.1690	0.000	1	105.1690	0.000	1	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	106.8340	0.000	1	106.8340	0.000	1	106.3228	0.189	17	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.3878	0.367	8	106.3878	0.135	8	106.3228	0.189	17	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	106.3910	0.747	2	106.3910	0.558	2	106.3228	0.189	17	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	105.8655	0.732	2	105.8655	0.536	2	106.3228	0.189	17	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	106.1475	0.326	2	106.2597	0.080	4	106.3228	0.189	17	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	106.3720	0.288	2	106.2597	0.080	4	106.3228	0.189	17	106.7641	4.671	158	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS){2|H<1>}	109.7095	0.578	2	109.7095	0.334	2	109.7095	0.334	2	112.5672	16.526	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SS){2|C<3>,2|H<1>}	106.4095	0.599	2	106.4095	0.359	2	106.4095	0.359	2	112.5672	16.526	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:S[5a]-2:N-2:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC){1|O<1>,3|C<3>}	116.5360	0.000	1	116.5360	0.000	1	115.5723	0.337	6	112.5672	16.526	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:S[5a]-2:N-2:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN){1|O<1>,3|C<3>}	115.3796	0.378	5	115.3796	0.143	5	115.5723	0.337	6	112.5672	16.526	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	109.3340	0.000	1	109.3340	0.000	1	109.3340	0.000	1	109.3340	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5]C[5]N[5])(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5]C[5]N[5])(C[5a]C[5a]H)2{2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	108.8210	0.000	1	108.8210	0.000	1	108.8210	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	108.1220	0.187	2	108.1220	0.035	2	108.2278	0.326	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CCN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	107.5810	0.750	2	107.5810	0.562	2	108.2278	0.326	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CCO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CCO){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	107.9490	0.000	1	107.9490	0.000	1	108.2278	0.326	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	108.2522	0.399	5	108.2522	0.159	5	108.2278	0.326	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	109.0590	0.178	2	109.0590	0.032	2	108.2278	0.326	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	110.3265	0.482	2	110.3265	0.232	2	109.8743	0.729	3	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,3|C<3>}	108.9700	0.000	1	108.9700	0.000	1	109.8743	0.729	3	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[5]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[5]N[5]2)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	108.4000	0.000	1	108.4000	0.000	1	108.4000	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|C<3>}	108.3780	0.000	1	108.3780	0.000	1	108.2883	0.214	11	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	108.6118	0.311	4	108.6118	0.097	4	108.2883	0.214	11	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2{1|C<2>,1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	108.8500	0.000	1	108.4815	0.272	2	108.2883	0.214	11	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)2{1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	108.1130	0.000	1	108.4815	0.272	2	108.2883	0.214	11	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2{1|B<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|C<3>}	107.7595	0.327	2	107.7595	0.107	2	108.2883	0.214	11	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)2{2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<2>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<2>,1|S<2>,2|H<1>}	107.9320	0.399	2	107.9320	0.159	2	108.2883	0.214	11	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(C[6]C[6]2)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H)	N[5a](C[5a]C[5,5a]H)2(C[6]C[6]2){2|C<2>,2|H<1>,2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H){1|H<1>,1|S<2>,3|C<3>}	109.9240	0.000	1	109.9240	0.000	1	109.9240	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6]C[6]2)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(C[6]C[6]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5,5a]H)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H){2|C<3>,2|C<4>,3|H<1>}	109.2120	0.000	1	109.2120	0.000	1	109.3397	0.241	10	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5,5a]H)2(C[6a]C[6a]2){2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,3|C<3>}	109.3539	0.518	9	109.3539	0.269	9	109.3397	0.241	10	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2){2|F<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	111.6970	0.000	1	111.6970	0.000	1	112.0490	0.248	2	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	112.4010	0.000	1	112.4010	0.000	1	112.0490	0.248	2	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	107.9670	0.000	1	107.9670	0.000	1	107.9670	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	108.4760	0.000	1	108.4760	0.000	1	108.4760	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5,5a,6]-3:N[5a]-3:O-1:	N[5,5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	109.6440	0.000	1	109.6440	0.000	1	109.6440	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	111.4050	0.000	1	111.4050	0.000	1	111.2462	0.092	5	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	111.0770	0.000	1	111.1520	0.011	2	111.2462	0.092	5	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	111.2270	0.000	1	111.1520	0.011	2	111.2462	0.092	5	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	110.8640	0.000	1	111.2610	0.315	2	111.2462	0.092	5	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	111.6580	0.000	1	111.2610	0.315	2	111.2462	0.092	5	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|Br<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	111.9130	0.000	1	111.1730	0.325	7	111.0666	0.315	9	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	110.8300	0.335	4	111.1730	0.325	7	111.0666	0.315	9	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	111.9340	0.000	1	111.1730	0.325	7	111.0666	0.315	9	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	111.0440	0.000	1	111.1730	0.325	7	111.0666	0.315	9	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	110.6940	0.465	2	110.6940	0.216	2	111.0666	0.315	9	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	111.3470	0.000	1	111.3470	0.000	1	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	111.3700	0.000	1	111.3700	0.000	1	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	111.1820	0.000	1	111.1820	0.000	1	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	110.6480	0.000	1	110.5172	0.029	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	110.6370	0.000	1	110.5172	0.029	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	110.2790	0.000	1	110.5172	0.029	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	110.5050	0.000	1	110.5172	0.029	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	112.1410	0.000	1	112.1410	0.000	1	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	110.9730	0.180	2	110.9730	0.032	2	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	111.5330	0.000	1	110.9220	0.243	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	110.6790	0.000	1	110.9220	0.243	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	110.3990	0.000	1	110.9220	0.243	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	111.0770	0.000	1	110.9220	0.243	4	110.9816	0.261	14	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:Cl-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(Cl)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(H)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(C[6a]C[6a]2){3|Cl<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(Cl){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(H){2|Cl<1>,2|C<3>}	108.2920	0.000	1	108.2920	0.000	1	108.2920	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	107.8310	0.000	1	107.8310	0.000	1	108.2540	0.434	24	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H){1|Fe<10>,2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.2160	0.000	1	108.2160	0.000	1	108.2540	0.434	24	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	108.5460	0.000	1	108.2243	0.431	21	108.2540	0.434	24	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	107.9164	0.524	14	108.2243	0.431	21	108.2540	0.434	24	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){2|Cl<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	109.0548	0.187	5	108.2243	0.431	21	108.2540	0.434	24	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	108.0610	0.000	1	108.2243	0.431	21	108.2540	0.434	24	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){1|H<1>,1|S<3>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(H){2|C<3>,2|H<1>}	109.3370	0.000	1	109.3370	0.000	1	108.2540	0.434	24	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])2(O){2|H<1>,4|C<3>}	110.2820	0.744	2	110.2820	0.553	2	110.2820	0.553	2	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	110.2600	0.000	1	110.2600	0.000	1	111.6546	1.086	10	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	111.5168	0.267	4	111.5168	0.071	4	111.6546	1.086	10	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	112.9527	0.424	3	112.9527	0.180	3	111.6546	1.086	10	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	111.0160	0.000	1	110.6805	0.225	2	111.6546	1.086	10	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|H<1>,1|O<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	110.3450	0.000	1	110.6805	0.225	2	111.6546	1.086	10	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	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:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O){1|C<4>,1|H<1>}	109.7230	0.474	2	109.7230	0.224	2	109.7230	0.224	2	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N[5]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(N[5]C[5]2)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]N[5])(H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]N[5])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(N[5]C[5]2){2|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]N[5])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]N[5])(H){1|H<1>,2|C<4>,3|C<3>}	112.4530	0.000	1	112.4530	0.000	1	112.4530	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N[5]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(N[5]C[5]2)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(N[5]C[5]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	111.2330	0.397	2	110.3518	0.650	12	110.3518	0.650	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N[5]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(N[5]C[5]2)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(N[5]C[5]2){1|O<1>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	109.7741	0.410	7	110.3518	0.650	12	110.3518	0.650	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N[5]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(N[5]C[5]2)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(N[5]C[5]2){2|C<3>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	111.3125	0.344	2	110.3518	0.650	12	110.3518	0.650	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N[5]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(N[5]C[5]2)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(N[5]C[5]2){2|C<4>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	110.7120	0.000	1	110.3518	0.650	12	110.3518	0.650	12	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(N[5a]C[5a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	110.4320	0.000	1	110.6470	0.092	2	110.6470	0.092	2	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(N[5a]C[5a]2){2|N<2>,4|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	110.8620	0.000	1	110.6470	0.092	2	110.6470	0.092	2	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:H-1:	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(H)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|H<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	109.6220	0.000	1	109.6220	0.000	1	109.6220	0.000	1	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[6a]C[6a,6a]C[6,6a])(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[6a]C[6a,6a]C[6,6a])(C[5a]C[5a]H)2{1|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	108.7420	0.000	1	108.7420	0.000	1	108.3758	0.106	4	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)2{3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	108.3530	0.281	2	108.3530	0.079	2	108.3758	0.106	4	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)2{1|C<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	108.0550	0.000	1	108.0550	0.000	1	108.3758	0.106	4	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:1:	N[6]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](N[6]C[6,6]C[6])(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H)	N[5a](N[6]C[6,6]C[6])(C[5a]C[5a]H)2{1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	109.9110	0.387	4	109.9110	0.150	4	109.9110	0.150	4	109.6416	2.071	136	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	107.2670	0.000	1	107.2670	0.000	1	107.2670	0.000	1	109.0445	1.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:S-2:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|S<2>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	108.8365	0.296	2	108.8365	0.088	2	108.8365	0.088	2	109.0445	1.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN){1|H<1>,3|C<3>}	108.7650	0.000	1	108.7650	0.000	1	108.7650	0.000	1	109.0445	1.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-2:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2){1|Cu<3>,1|F<1>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<3>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC){1|O<1>,3|C<3>}	108.5580	0.000	1	109.2635	0.995	2	109.6628	0.731	4	109.0445	1.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-2:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<4>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC){1|O<1>,3|C<3>}	109.9690	0.000	1	109.2635	0.995	2	109.6628	0.731	4	109.0445	1.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-2:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SCu)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<4>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SCu){1|O<1>,3|C<3>}	110.0620	0.748	2	110.0620	0.560	2	109.6628	0.731	4	109.0445	1.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C)(Cl)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH){1|Br<1>,1|Cl<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C)(Cl){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO){2|Cl<1>}	108.3980	0.000	1	108.3980	0.000	1	108.3980	0.000	1	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:B-3:	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(BOO)	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(BOO){2|H<1>}	109.2550	0.223	2	109.2550	0.050	2	109.2550	0.050	2	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	108.2300	0.000	1	108.2300	0.000	1	108.0090	0.169	4	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	107.4110	0.000	1	107.4110	0.000	1	108.0090	0.169	4	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O){2|H<1>}	108.1975	0.170	2	108.1975	0.029	2	108.0090	0.169	4	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){2|N<3>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|H<1>,3|C<3>}	107.9253	0.604	3	107.9253	0.364	3	107.9253	0.364	3	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(PCO)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(C[6a]C[6a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|P<3>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(PCO){2|C<3>,2|H<1>}	108.9680	0.000	1	108.9680	0.000	1	108.9680	0.000	1	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])2(CHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])2(CHH){2|H<1>,4|C<3>}	109.7131	0.232	8	109.7131	0.054	8	109.7131	0.054	8	108.9154	0.749	19	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|H<1>}	109.2120	0.000	1	109.2120	0.000	1	108.7378	0.116	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	108.5475	0.380	2	108.5475	0.144	2	108.7378	0.116	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	108.5760	0.000	1	108.5760	0.000	1	108.7378	0.116	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	108.7720	0.328	2	108.7720	0.108	2	108.7378	0.116	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	109.3678	0.091	4	109.3678	0.008	4	109.3678	0.008	4	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	108.5935	0.197	2	108.5935	0.039	2	108.2072	0.180	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCFF)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCFF){2|C<3>,2|H<1>}	107.7140	0.000	1	107.7140	0.000	1	108.2072	0.180	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|Cl<1>,1|N<3>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN){2|C<3>,2|H<1>}	108.4270	0.000	1	108.4270	0.000	1	108.2072	0.180	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CF3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CF3){2|C<3>,2|H<1>}	107.6880	0.000	1	107.6880	0.000	1	108.2072	0.180	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]N[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]N[6a]2){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){2|H<1>,2|N<2>}	108.2270	0.000	1	108.2270	0.000	1	108.2072	0.180	6	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:Si[4]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(Si[4]N[4]2)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(Si[4]N[4]2){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){2|H<1>,2|N<3>}	107.1130	0.000	1	107.1130	0.000	1	107.1130	0.000	1	108.6032	0.444	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){3|C<3>}	104.5160	0.000	1	104.5160	0.000	1	104.5160	0.000	1	105.4895	2.129	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	C[5a](N[5a]C[5a]C[6a])(O[5a]N[5a])(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(O[5a]N[5a])(O){3|C<3>}	107.4210	0.000	1	107.4210	0.000	1	107.4210	0.000	1	105.4895	2.129	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>}	105.8010	0.000	1	105.8010	0.000	1	105.8010	0.000	1	105.4895	2.129	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	104.2200	0.000	1	104.2200	0.000	1	104.2200	0.000	1	105.4895	2.129	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	104.0010	0.000	1	104.0010	0.000	1	104.0010	0.000	1	104.9904	0.795	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SS)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a]){1|N<3>,1|S<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SS){3|C<3>}	104.2500	0.242	2	104.2500	0.058	2	104.2500	0.058	2	104.9904	0.795	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	104.7305	0.367	2	104.7305	0.135	2	104.7305	0.135	2	104.9904	0.795	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NH)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NH){1|C<3>}	106.2910	0.000	1	106.2910	0.000	1	106.2910	0.000	1	104.9904	0.795	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	105.6850	0.000	1	105.6850	0.000	1	105.8350	0.045	2	104.9904	0.795	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a]){1|C<3>}	105.9850	0.000	1	105.9850	0.000	1	105.8350	0.045	2	104.9904	0.795	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:C[6]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(C[6]C[6]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(C[6]C[6]2){1|N<2>,2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]2){2|H<1>,5|C<3>}	104.9580	0.414	2	104.9580	0.172	2	104.9580	0.172	2	105.4227	0.212	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|N<3>,1|O<2>,2|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	105.4270	0.260	2	105.4270	0.068	2	105.3120	0.040	4	105.4227	0.212	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	105.2180	0.000	1	105.2180	0.000	1	105.3120	0.040	4	105.4227	0.212	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|C<3>}	105.1760	0.000	1	105.1760	0.000	1	105.3120	0.040	4	105.4227	0.212	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO){1|C<3>}	105.9160	0.000	1	105.9160	0.000	1	105.9160	0.000	1	105.4227	0.212	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	106.2450	0.000	1	105.8620	0.293	2	105.8620	0.293	2	105.4227	0.212	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	105.4790	0.000	1	105.8620	0.293	2	105.8620	0.293	2	105.4227	0.212	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){3|C<3>}	104.1710	0.805	2	104.1710	0.648	2	104.1710	0.648	2	105.0796	1.163	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){3|C<3>}	104.5555	0.228	2	104.5555	0.052	2	104.8576	0.594	5	105.0796	1.163	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){3|C<3>}	104.9760	0.000	1	104.9760	0.000	1	104.8576	0.594	5	105.0796	1.163	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN){3|C<3>}	104.0980	0.000	1	104.0980	0.000	1	104.8576	0.594	5	105.0796	1.163	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO){3|C<3>}	106.1030	0.000	1	106.1030	0.000	1	104.8576	0.594	5	105.0796	1.163	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>}	106.5430	0.311	2	106.5430	0.097	2	106.5430	0.097	2	105.0796	1.163	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	105.8920	0.000	1	105.8920	0.000	1	105.8920	0.000	1	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,4|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.7080	0.000	1	106.7080	0.000	1	106.7080	0.000	1	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(OCu)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]C[5a]O){1|Cu<5>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(OCu){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,1|O<2>,2|C<3>}	108.2990	0.211	2	108.2990	0.044	2	108.2990	0.044	2	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]2)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]2)(N[5a]C[5a]){1|Br<1>,1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|S<2>,2|C<3>}	104.6300	0.000	1	104.6300	0.000	1	105.7570	2.540	2	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]2)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]2)(N[5a]C[5a]){1|N<2>,1|N<3>,3|C<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]2)(H){1|N<2>,1|N<3>,3|C<3>}	106.8840	0.000	1	106.8840	0.000	1	105.7570	2.540	2	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(SC)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(SC){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	109.0040	0.000	1	109.0040	0.000	1	109.0040	0.000	1	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	106.5050	0.000	1	106.5050	0.000	1	106.5050	0.000	1	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	108.4730	0.000	1	108.4730	0.000	1	108.4750	0.000	2	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	108.4770	0.000	1	108.4770	0.000	1	108.4750	0.000	2	107.3171	1.997	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,6|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,6|C<3>}	105.0360	0.000	1	105.0360	0.000	1	104.5443	0.098	12	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,2|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	104.4490	0.000	1	104.4996	0.081	11	104.5443	0.098	12	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,2|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	104.4567	0.297	8	104.4996	0.081	11	104.5443	0.098	12	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,2|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){6|C<3>}	104.6965	0.313	2	104.4996	0.081	11	104.5443	0.098	12	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	104.8002	0.199	5	104.8002	0.040	5	104.8013	0.032	6	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]N[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]N[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,2|N<2>,3|C<3>}	104.8070	0.000	1	104.8070	0.000	1	104.8013	0.032	6	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC){1|C<2>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC){1|C<2>,1|H<1>,2|C<3>}	107.8830	0.000	1	107.8830	0.000	1	107.8830	0.000	1	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>}	105.0120	0.000	1	105.0120	0.000	1	105.0120	0.000	1	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,5|C<3>}	104.3425	0.327	2	104.8655	0.145	15	104.8655	0.145	15	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	104.8050	0.000	1	104.8655	0.145	15	104.8655	0.145	15	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	105.5825	0.159	2	104.8655	0.145	15	104.8655	0.145	15	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	104.6920	0.020	2	104.8655	0.145	15	104.8655	0.145	15	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	104.8679	0.191	8	104.8655	0.145	15	104.8655	0.145	15	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NCH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	105.5820	0.320	3	105.5820	0.102	3	105.8894	0.137	23	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NCH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NCH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	105.7845	0.056	2	105.7845	0.003	2	105.8894	0.137	23	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|Cl<1>,1|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|Cl<1>,1|H<1>,3|C<3>}	106.4520	0.000	1	106.0069	0.164	13	105.8894	0.137	23	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	106.3370	0.000	1	106.0069	0.164	13	105.8894	0.137	23	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	105.9365	0.400	11	106.0069	0.164	13	105.8894	0.137	23	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NHH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	105.6470	0.165	2	105.8102	0.083	5	105.8894	0.137	23	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(NHH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	105.9190	0.329	3	105.8102	0.083	5	105.8894	0.137	23	105.2530	0.563	58	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|N<3>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|N<3>,2|H<1>,3|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>}	107.1420	0.000	1	107.1420	0.000	1	107.1420	0.000	1	107.1565	0.208	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	106.7660	0.000	1	106.7660	0.000	1	106.7660	0.000	1	107.1565	0.208	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	105.9420	0.000	1	105.9420	0.000	1	105.9420	0.000	1	107.1565	0.208	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,6|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO){5|C<3>}	106.5685	0.006	2	106.5685	0.000	2	106.8937	0.155	4	107.1565	0.208	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,6|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO){5|C<3>}	107.2190	0.205	2	107.2190	0.042	2	106.8937	0.155	4	107.1565	0.208	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,6|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	107.3687	0.317	13	107.3687	0.101	13	107.3687	0.101	13	107.1565	0.208	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){3|C<3>}	107.0680	0.000	1	107.0680	0.000	1	107.0680	0.000	1	107.1565	0.208	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){3|C<3>}	106.8430	0.000	1	106.8430	0.000	1	107.0385	0.122	13	107.0385	0.122	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|F<1>,1|H<1>,2|C<4>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){3|C<3>}	107.0920	0.065	2	107.0276	0.116	10	107.0385	0.122	13	107.0385	0.122	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){3|C<3>}	107.0115	0.384	8	107.0276	0.116	10	107.0385	0.122	13	107.0385	0.122	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	107.6000	0.000	1	107.6000	0.000	1	107.0385	0.122	13	107.0385	0.122	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS){3|C<3>}	106.7820	0.000	1	106.7820	0.000	1	107.0385	0.122	13	107.0385	0.122	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	106.9657	0.241	4	106.9657	0.058	4	106.9657	0.058	4	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){4|C<3>}	106.3680	0.000	1	106.3680	0.000	1	106.3680	0.000	1	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){2|F<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	106.9590	0.000	1	106.6390	0.205	2	105.8038	1.409	4	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	106.3190	0.000	1	106.6390	0.205	2	105.8038	1.409	4	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,3|N<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|N<3>}	104.9685	1.109	2	104.9685	1.231	2	105.8038	1.409	4	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C){1|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	105.9770	0.000	1	105.9770	0.000	1	105.9770	0.000	1	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H){2|N<3>}	107.0320	0.000	1	107.0320	0.000	1	107.0320	0.000	1	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|N<2>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|N<2>,3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<2>,3|C<3>}	107.4890	0.000	1	107.4890	0.000	1	107.4890	0.000	1	106.4953	0.796	12	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:B-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]2){2|C<4>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|B<3>,2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[5a]N){4|C<3>}	107.6870	0.000	1	107.6870	0.000	1	107.6870	0.000	1	106.8080	0.315	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	106.9550	0.000	1	106.9550	0.000	1	106.9550	0.000	1	106.8080	0.315	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH){1|C<4>,3|C<3>}	106.3285	0.046	2	106.3285	0.002	2	106.3285	0.002	2	106.8080	0.315	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH){1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	106.7410	0.000	1	106.7410	0.000	1	106.7410	0.000	1	106.8080	0.315	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|N<3>,3|C<3>}	107.6250	0.000	1	107.6250	0.000	1	107.6250	0.000	1	107.8355	0.089	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	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>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){2|C<3>,2|N<3>}	108.0460	0.000	1	108.0460	0.000	1	108.0460	0.000	1	107.8355	0.089	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5]C[5]N[5])(C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5]C[5]N[5])(C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(C[5a]C[5a]C){1|N<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	109.6910	0.000	1	109.6910	0.000	1	109.6910	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[5]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5]C[5]N[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]2)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5]C[5]N[5])(C[5a]C[5a]H){1|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]2){2|H<1>,2|N<2>,4|C<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	111.2410	0.000	1	111.2410	0.000	1	111.2410	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	111.0280	0.000	1	111.5767	0.945	3	111.5767	0.945	3	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|H<1>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	111.8510	1.199	2	111.5767	0.945	3	111.5767	0.945	3	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	109.2720	0.000	1	109.2720	0.000	1	109.0655	0.035	4	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.9125	0.066	2	108.9125	0.004	2	109.0655	0.035	4	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|I<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.1650	0.000	1	109.1650	0.000	1	109.0655	0.035	4	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.7440	0.000	1	108.7440	0.000	1	108.7440	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH)	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH){1|Cd<4>,1|O<1>}	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|Cd<4>,1|N<3>}	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C){2|Br<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){2|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br){1|H<1>,3|C<3>}	108.4570	0.000	1	108.4570	0.000	1	108.4570	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,2|Cl<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O){2|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl){1|Br<1>,3|C<3>}	108.7830	0.232	2	108.7830	0.054	2	108.6500	0.080	3	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO){2|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl){1|Br<1>,3|C<3>}	108.3840	0.000	1	108.3840	0.000	1	108.6500	0.080	3	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	109.3490	0.000	1	109.3490	0.000	1	109.3490	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	108.9010	0.000	1	108.9010	0.000	1	108.9010	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|N<3>,3|C<3>}	108.4825	0.111	2	108.4825	0.012	2	108.4825	0.012	2	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,3|C<3>,4|H<1>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	107.8480	0.000	1	107.8480	0.000	1	107.8480	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.7480	0.035	2	108.7480	0.001	2	108.6125	0.080	4	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	108.7640	0.000	1	108.7640	0.000	1	108.6125	0.080	4	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	108.1900	0.000	1	108.1900	0.000	1	108.6125	0.080	4	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|N<2>,2|C<3>,3|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|N<2>,3|C<3>}	110.9050	0.272	2	110.9050	0.074	2	110.9050	0.074	2	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	108.8770	0.040	2	108.8770	0.002	2	108.8770	0.002	2	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	108.4760	0.000	1	108.4760	0.000	1	108.8061	0.103	8	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|O<2>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	109.3250	0.000	1	109.2215	0.021	2	108.8061	0.103	8	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	109.1180	0.000	1	109.2215	0.021	2	108.8061	0.103	8	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|I<1>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|I<1>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(H){4|C<3>}	108.6665	0.262	2	108.6665	0.069	2	108.8061	0.103	8	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[6a]C[6a]2){4|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	108.5935	0.077	2	108.5935	0.006	2	108.8061	0.103	8	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|S<4>,3|H<1>,4|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>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|S<4>,3|C<3>}	109.0100	0.000	1	109.0100	0.000	1	108.8061	0.103	8	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:I-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|I<1>,1|O<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I){4|C<3>}	109.0580	0.000	1	108.8990	0.051	2	108.8990	0.051	2	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:I-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|I<1>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I){4|C<3>}	108.7400	0.000	1	108.8990	0.051	2	108.8990	0.051	2	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|O<1>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,3|C<3>}	110.8440	0.000	1	110.8440	0.000	1	110.8440	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2){1|Si<4>,1|N<3>,2|C<3>,2|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>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(H){2|C<3>,2|N<3>}	108.0105	0.022	2	108.0105	0.000	2	108.0105	0.000	2	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])2(CHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]P)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2){1|P<4>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])2(CHH){1|Cl<1>,1|P<4>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]P)(Cl){4|C<3>}	109.9880	0.000	1	109.9880	0.000	1	109.9880	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(NCC){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H){1|C<3>,1|H<1>}	110.0348	0.238	8	110.0348	0.057	8	110.0348	0.057	8	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	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:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]N){1|Cl<1>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl){1|C<3>,1|C<4>}	109.2600	0.000	1	109.2600	0.000	1	109.2600	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(N[5]C[5]2)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(N[5]C[5]2){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	110.7140	0.000	1	110.7140	0.000	1	110.7140	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|C<4>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|N<2>,3|C<3>}	109.2460	0.024	2	109.2460	0.001	2	109.2460	0.001	2	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	106.5270	0.000	1	106.5270	0.000	1	106.5270	0.000	1	109.3002	1.081	56	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|S<2>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,6|C<3>}	106.7495	0.927	2	106.7495	0.859	2	106.7495	0.859	2	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a,6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a,6a]2)(N[5a]C[5a]){8|C<3>}	106.8645	0.104	2	106.8645	0.011	2	107.0739	0.069	17	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,6|C<3>}	106.7220	0.000	1	107.1019	0.071	15	107.0739	0.069	17	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,7|C<3>}	106.9048	0.200	4	107.1019	0.071	15	107.0739	0.069	17	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,6|C<3>}	107.2187	0.220	10	107.1019	0.071	15	107.0739	0.069	17	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,4|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>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC){1|N<3>,3|C<3>}	109.1270	0.000	1	109.1270	0.000	1	108.7850	0.234	2	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Si<4>,1|N<3>,2|H<1>,4|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>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC){1|N<3>,3|C<3>}	108.4430	0.000	1	108.4430	0.000	1	108.7850	0.234	2	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:S-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){4|C<3>}	108.9310	0.000	1	108.9310	0.000	1	108.9310	0.000	1	107.2844	0.511	22	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(CCO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])2(CCO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	109.5340	0.000	1	109.5340	0.000	1	109.5340	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	108.9410	0.000	1	108.9410	0.000	1	108.9410	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]2){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	109.8460	0.000	1	109.8460	0.000	1	109.8460	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)2{1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	107.3740	0.000	1	107.3740	0.000	1	107.3740	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a]C[5a]2)2(C[6]C[6]2)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(C[6]C[6]2){1|C<2>,2|S<2>,3|C<3>,4|H<1>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	108.7520	0.000	1	108.7520	0.000	1	108.7520	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6]C[6]2)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6]C[6]2){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.6340	0.000	1	108.6340	0.000	1	108.6340	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a,6]C[6a])2(C[6a]C[6a]2)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a]C[5a,6]C[6a])2(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,7|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	110.2810	0.000	1	110.2810	0.000	1	110.2810	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<3>,8|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	109.2210	0.000	1	109.2210	0.000	1	109.2210	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.9060	0.000	1	108.9060	0.000	1	108.9060	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]2)2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	108.9073	0.658	3	108.9073	0.433	3	108.9073	0.433	3	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]N[6a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]N[6a]){1|C<4>,1|H<1>,7|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	108.9770	0.000	1	108.9770	0.000	1	108.9770	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	108.7430	0.000	1	108.7430	0.000	1	108.7430	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	109.3860	0.000	1	109.3860	0.000	1	109.0121	0.100	7	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	109.2595	0.149	2	109.1990	0.022	3	109.0121	0.100	7	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	109.0780	0.000	1	109.1990	0.022	3	109.0121	0.100	7	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	108.7475	0.100	2	108.7475	0.010	2	109.0121	0.100	7	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|O<2>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO){1|H<1>,3|C<3>}	108.6070	0.000	1	108.6070	0.000	1	109.0121	0.100	7	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.3270	0.545	3	109.3270	0.298	3	109.9895	1.176	8	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|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>}	111.6360	0.000	1	111.6360	0.000	1	109.9895	1.176	8	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	108.9540	0.000	1	109.1590	0.084	2	109.9895	1.176	8	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	109.3640	0.000	1	109.1590	0.084	2	109.9895	1.176	8	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2){1|N<3>,3|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|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>}	110.7270	0.000	1	110.7270	0.000	1	109.9895	1.176	8	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])2(C[6a]C[6a]2){1|I<1>,1|N<3>,2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|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>}	111.2540	0.000	1	111.2540	0.000	1	109.9895	1.176	8	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:Ga-3:	C[6a]-3:N[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(GaCl2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(GaCl2){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H){2|H<1>,3|C<3>}	109.2540	0.000	1	109.2540	0.000	1	109.9435	0.951	2	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:Ga-3:	C[6a]-3:N[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(GaClIr)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])2(GaClIr){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H){2|H<1>,3|C<3>}	110.6330	0.000	1	110.6330	0.000	1	109.9435	0.951	2	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(NCC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N)	N[5a](C[5a]C[5a]2)2(NCC){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N){1|N<3>,2|H<1>,3|C<3>}	109.5818	0.251	9	109.5818	0.063	9	109.5818	0.063	9	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(NCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(NCH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	110.8670	0.000	1	110.8670	0.000	1	110.8670	0.000	1	109.4127	0.649	41	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CH3)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|I<1>,2|H<1>,6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CH3){1|O<1>,1|O<2>,4|C<3>}	110.8760	0.000	1	110.8760	0.000	1	111.0340	0.059	3	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(CC[5a]HO)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2){1|C<4>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(CC[5a]HO){1|C<4>,5|C<3>}	111.1130	0.283	2	111.1130	0.080	2	111.0340	0.059	3	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO){4|C<3>}	108.8940	0.000	1	108.8940	0.000	1	108.8940	0.000	1	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){4|C<3>}	109.8640	0.000	1	109.8640	0.000	1	109.9827	0.199	12	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<2>,3|C<3>}	110.0760	0.000	1	110.2665	0.073	2	109.9827	0.199	12	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	110.4570	0.000	1	110.2665	0.073	2	109.9827	0.199	12	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	109.5860	0.000	1	109.9193	0.223	7	109.9827	0.199	12	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	109.9748	0.492	6	109.9193	0.223	7	109.9827	0.199	12	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	109.4460	0.000	1	109.4460	0.000	1	109.9827	0.199	12	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|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>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<3>,3|C<3>}	110.5150	0.000	1	110.5150	0.000	1	109.9827	0.199	12	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]N){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|H<1>}	110.2360	0.000	1	110.2360	0.000	1	110.2360	0.000	1	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:4:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]2)(C[5a]C[5a]C){1|N<3>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	109.1770	0.000	1	109.1770	0.000	1	109.1770	0.000	1	110.0668	0.435	18	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<4>}	107.1670	0.041	2	107.1670	0.002	2	107.1670	0.002	2	107.1093	0.011	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|S<4>,2|C<3>}	106.9940	0.000	1	106.9940	0.000	1	106.9940	0.000	1	107.1093	0.011	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:2:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|C<4>}	107.5158	0.172	5	107.5158	0.030	5	107.5158	0.030	5	107.5158	0.030	5	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	108.7300	0.000	1	108.7300	0.000	1	108.2630	0.436	2	108.8085	2.357	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	107.7960	0.000	1	107.7960	0.000	1	108.2630	0.436	2	108.8085	2.357	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){1|Br<1>,1|Si<4>}	111.2950	0.000	1	111.2950	0.000	1	111.2950	0.000	1	108.8085	2.357	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CH3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	108.4820	0.000	1	108.4820	0.000	1	108.4820	0.000	1	108.8085	2.357	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5a]2H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	106.8790	0.000	1	106.8790	0.000	1	106.8790	0.000	1	108.8085	2.357	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){2|C<3>,2|C<4>}	109.6690	0.000	1	109.6690	0.000	1	109.6690	0.000	1	108.8085	2.357	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a,6a]C)2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CN)	N[5a](C[5a]C[5a,6a]C)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CCHH){1|C<2>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CN){1|C<4>,1|H<1>,4|C<3>}	110.0820	0.000	1	110.0820	0.000	1	110.0820	0.000	1	110.0820	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[5a]-3:N-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCHH){2|N<3>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH){1|C<4>,3|C<3>}	109.7270	0.000	1	109.7270	0.000	1	109.7270	0.000	1	109.7835	0.006	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:P-4:	N[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2C)	C[5a](N[5a]C[5a]C[6a])2(CHH)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cl<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2C){4|C<3>}	C[5a](N[5a]C[5a]C[6a])2(CHH){1|Cl<1>,1|P<4>,4|C<3>}	109.8400	0.000	1	109.8400	0.000	1	109.8400	0.000	1	109.7835	0.006	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C-4:	C[5,5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5,5a]C)2(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(CH3)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(CH3)	N[5a](C[5a]C[5,5a]C)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){2|C<3>,2|C<4>}	109.7510	0.549	2	109.9956	0.271	8	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){1|Cl<1>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	110.0023	0.210	3	109.9956	0.271	8	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	110.1520	0.811	3	109.9956	0.271	8	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){1|O<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	109.8660	0.402	2	109.7207	0.131	8	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	109.6723	0.375	6	109.7207	0.131	8	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]CH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	109.6660	0.000	1	109.6660	0.000	1	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){2|C<3>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	109.5140	0.057	2	109.5140	0.003	2	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	108.8770	0.000	1	108.8770	0.000	1	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	109.1090	0.000	1	109.1090	0.000	1	109.7339	0.230	21	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[5]-4:	N[5a]-3:C[5a]-3:C[5]-4:	N[5a](C[5a]C[5a]C[5])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[5]C[5]2Fe)	N[5a](C[5a]C[5a]C[5])2(C[6a]C[6a]2){2|Fe<10>,2|C<3>,2|H<1>,6|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[5]C[5]2Fe){1|Fe<10>,2|C<3>,2|H<1>,6|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[5]C[5]2Fe){1|Fe<10>,2|C<3>,2|H<1>,6|C<4>}	109.5770	0.000	1	109.5770	0.000	1	109.5770	0.000	1	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:Ga-3:	N[5a]-3:C[5a]-3:P-4:	N[5a]-3:C[5a]-3:P-4:	N[5a](C[5a]C[5a]P)2(GaCl2)	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN)	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN)	N[5a](C[5a]C[5a]P)2(GaCl2){2|H<1>}	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	107.6900	0.000	1	107.6900	0.000	1	107.6900	0.000	1	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(NCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	N[5a](C[5a]C[5a]C)2(NCH){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|C<4>}	112.0160	0.269	2	112.0160	0.072	2	112.0160	0.072	2	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(N[5a]C[5a]2)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(N[5a]C[5a]2){2|C<3>,4|C<4>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){2|C<3>,2|C<4>}	110.9405	0.097	2	110.9405	0.009	2	110.9405	0.009	2	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]C)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]C)2{1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	109.1850	0.000	1	109.1850	0.000	1	109.4750	0.067	3	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)2{3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	109.6200	0.085	2	109.6200	0.007	2	109.4750	0.067	3	109.9317	0.863	31	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:4:2:	3:2:2:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[6]-4:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[6]C[6]2H)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[6]C[6]2H)(N[5a]N[5a]){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	104.4110	0.000	1	104.4110	0.000	1	104.4110	0.000	1	104.4110	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:4:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5]-4:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5]N[5]O[5]C)(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5]N[5]O[5]C)(C[5a]C[5a]H){2|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.5300	0.000	1	108.5300	0.000	1	108.5300	0.000	1	108.5300	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5]-4:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](C[5]C[3x5,6]N[5]H)(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[5a](C[5]C[3x5,6]N[5]H)(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>}	104.5857	0.790	4	104.5857	0.624	4	104.5282	0.419	6	104.5282	0.419	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)2(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>}	104.4130	0.426	2	104.4130	0.181	2	104.5282	0.419	6	104.5282	0.419	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:B-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(BN[5a]3)	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(BN[5a]3){1|C<4>}	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H){1|H<1>}	104.9098	0.195	8	104.9098	0.038	8	104.9098	0.038	8	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Cl)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Cl){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|Cl<1>}	106.4390	0.000	1	106.4390	0.000	1	106.4390	0.000	1	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	107.1640	0.000	2	107.1640	0.000	2	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	107.1662	0.485	4	107.1662	0.235	4	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	105.5480	0.000	1	106.4906	0.561	5	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	106.7262	0.615	4	106.4906	0.561	5	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3){1|Cl<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(H){1|H<1>}	106.0820	0.000	1	106.0820	0.000	1	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	106.1800	0.000	1	106.1800	0.000	1	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH){1|I<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|H<1>}	107.0750	0.000	1	107.0750	0.000	1	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CH3){1|N<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	106.6070	0.000	1	106.6070	0.000	1	106.7593	0.373	15	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	116.6870	0.243	20	116.6870	0.059	20	116.6852	0.056	21	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH){1|C<3>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	116.6490	0.000	1	116.6490	0.000	1	116.6852	0.056	21	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO){1|N<3>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H){1|H<1>}	107.3360	0.000	1	107.3360	0.000	1	106.5605	0.175	10	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<3>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	106.4743	0.337	9	106.4743	0.113	9	106.5605	0.175	10	110.2382	26.655	55	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC){1|H<1>}	108.0250	0.000	1	108.0250	0.000	1	108.0250	0.000	1	108.0983	3.950	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CC[6a]HH){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC){1|H<1>}	107.1550	0.000	1	107.1550	0.000	1	107.1550	0.000	1	108.0983	3.950	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C[6]-4:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:N-2:	N[5a](C[5a]C[5a]N)(C[5a]O[5a]O)(C[6]C[6]2H)	C[5a](N[5a]C[5a]C[6])(O[5a]C[5a])(O)	C[5a](N[5a]C[5a]C[6])(C[5a]O[5a]C)(NC[6])	N[5a](C[5a]C[5a]N)(C[5a]O[5a]O)(C[6]C[6]2H){1|C<3>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a]C[6])(O[5a]C[5a])(O){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](N[5a]C[5a]C[6])(C[5a]O[5a]C)(NC[6]){1|H<1>,1|O<1>,2|C<4>}	110.8910	0.000	1	110.8910	0.000	1	110.8910	0.000	1	108.0983	3.950	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN){1|H<1>}	106.3220	0.000	1	106.3220	0.000	1	106.3220	0.000	1	108.0983	3.950	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	106.7220	0.000	1	106.7220	0.000	1	105.6931	2.100	10	105.6931	2.100	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	107.1220	0.389	4	107.1220	0.151	4	105.6931	2.100	10	105.6931	2.100	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	104.2900	0.150	4	104.2900	0.022	4	105.6931	2.100	10	105.6931	2.100	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|H<1>}	104.5610	0.000	1	104.5610	0.000	1	105.6931	2.100	10	105.6931	2.100	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[5a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO){1|H<1>}	106.5290	0.000	1	106.5290	0.000	1	106.8840	0.120	4	106.8840	0.120	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>}	107.0023	0.309	3	107.0023	0.096	3	106.8840	0.120	4	106.8840	0.120	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|S<2>}	104.1670	0.000	1	104.1670	0.000	1	104.1670	0.000	1	104.1670	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(OC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(OC){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|O<2>}	106.4920	0.000	1	106.4920	0.000	1	106.4920	0.000	1	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a]){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	107.1920	0.458	2	107.1920	0.210	2	107.2720	1.232	5	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|I<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a]){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|S<2>}	106.5275	0.937	2	106.5275	0.878	2	107.2720	1.232	5	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SRe)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SRe){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	108.9210	0.000	1	108.9210	0.000	1	107.2720	1.232	5	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:Se-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SeSe)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SeSe){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<2>}	107.1303	0.581	3	107.1303	0.338	3	107.1303	0.338	3	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3){1|C<3>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|N<2>}	116.7800	0.000	1	116.7800	0.000	1	116.2335	0.597	2	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3){1|C<3>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|N<2>}	115.6870	0.000	1	115.6870	0.000	1	116.2335	0.597	2	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(NN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO){1|C<3>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(NN){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|N<2>}	105.7160	0.000	1	105.7160	0.000	1	105.7160	0.000	1	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:I-1:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a]){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I){1|S<2>}	105.2715	0.109	4	105.2715	0.012	4	105.2715	0.012	4	107.7195	12.183	16	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|S<2>}	104.5640	0.000	1	104.5640	0.000	1	104.5640	0.000	1	104.5640	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	105.4750	0.570	2	105.4750	0.325	2	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.2210	0.000	1	106.2210	0.000	1	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.8250	0.000	1	106.8250	0.000	1	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	107.0400	0.105	2	107.0400	0.011	2	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<3>}	108.2170	0.310	2	108.2170	0.096	2	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	107.8450	1.814	2	107.8450	3.292	2	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.5084	0.570	14	106.5084	0.324	14	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	105.6715	1.044	4	105.6715	1.091	4	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.1600	0.000	1	106.1600	0.000	1	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.3690	0.000	1	106.3690	0.000	1	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.9708	0.259	13	106.9708	0.067	13	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.4520	0.204	7	106.4520	0.042	7	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.7775	0.035	2	106.7775	0.001	2	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.0930	0.000	1	106.0930	0.000	1	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<3>}	107.1720	0.000	1	107.1720	0.000	1	106.6507	0.566	54	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<3>}	104.7320	0.356	7	104.7320	0.127	7	104.7994	0.145	8	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHHN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHHN){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|N<3>}	105.2710	0.000	1	105.2710	0.000	1	104.7994	0.145	8	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|N<3>}	105.3870	0.000	1	105.3870	0.000	1	105.5505	0.053	2	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|N<3>}	105.7140	0.000	1	105.7140	0.000	1	105.5505	0.053	2	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC[5]CH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC[5]CH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	106.8420	0.000	1	106.8420	0.000	1	106.9677	0.087	3	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	107.0305	0.388	2	107.0305	0.151	2	106.9677	0.087	3	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:S-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SRh2)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SRh2){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|S<3>}	105.3330	0.099	2	105.3330	0.010	2	105.3330	0.010	2	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH){1|C<3>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|C<3>}	116.2300	0.000	1	116.2300	0.000	1	116.2300	0.000	1	106.5205	2.252	70	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	105.2450	0.000	1	105.2450	0.000	1	104.7230	0.287	5	104.7378	0.231	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	105.3040	0.000	1	105.3040	0.000	1	104.7230	0.287	5	104.7378	0.231	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	104.3553	0.256	3	104.3553	0.065	3	104.7230	0.287	5	104.7378	0.231	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(N[5]C[5]2){1|C<4>,1|O<1>,2|N<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|N<3>}	104.8120	0.000	1	104.8120	0.000	1	104.8120	0.000	1	104.7378	0.231	6	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CHHO)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CHHO){1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<4>}	104.1600	0.000	1	104.1600	0.000	1	104.1600	0.000	1	104.1600	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>}	105.6770	0.000	1	105.6770	0.000	1	105.6770	0.000	1	105.6770	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:B-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(BN[5a]3)	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(BN[5a]3){1|H<1>}	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|C<4>}	105.4510	0.578	2	105.4510	0.335	2	105.4510	0.335	2	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCHH){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|Br<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br){1|C<4>}	107.2705	0.598	2	107.2705	0.357	2	107.2705	0.357	2	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|Cl<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl){1|C<4>}	106.8410	0.000	1	106.8410	0.000	1	106.8410	0.000	1	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.7590	0.000	1	106.7590	0.000	1	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.7915	0.110	2	106.7915	0.012	2	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.0870	0.000	1	106.0870	0.000	1	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	108.0567	0.767	3	108.0567	0.589	3	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	107.8047	0.281	8	107.8047	0.079	8	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCCH){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	107.3390	0.000	1	107.3390	0.000	1	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	107.7330	0.000	1	107.7330	0.000	1	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]2O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]2O){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.8200	0.000	1	106.8200	0.000	1	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]CO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]CO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	107.2275	0.089	4	107.2275	0.008	4	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HS)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HS){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	107.0870	0.000	1	107.0870	0.000	1	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	107.1363	0.171	4	107.1363	0.029	4	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	107.7020	0.503	2	107.7020	0.253	2	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	107.0699	0.364	9	107.0699	0.133	9	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5a]2H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5a]2H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.1280	0.305	2	106.1280	0.093	2	107.2690	0.344	40	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCCH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCCH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	107.7640	0.000	1	107.7640	0.000	1	107.5951	0.179	17	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	107.5970	0.497	12	107.5970	0.247	12	107.5951	0.179	17	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CC[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	107.6080	0.000	1	107.6080	0.000	1	107.5951	0.179	17	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	107.5915	0.279	2	107.5915	0.078	2	107.5951	0.179	17	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CN[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CN[6a]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	107.3970	0.000	1	107.3970	0.000	1	107.5951	0.179	17	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2O){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	105.9560	0.000	1	105.9560	0.000	1	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2S)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2S){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	105.2970	0.000	1	105.2970	0.000	1	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Se)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Se){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	105.0430	0.000	1	105.0430	0.000	1	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PPdCC)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PPdCC){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|P<4>}	106.3262	0.200	6	106.3262	0.040	6	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PPdCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PPdCC){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	106.9610	0.098	2	106.9610	0.010	2	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PRuCC)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PRuCC){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|P<4>}	107.1325	0.161	2	107.1325	0.026	2	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Pd)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Pd){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	106.4245	0.012	2	106.4245	0.000	2	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Pt)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Pt){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	106.2345	0.204	2	106.2345	0.042	2	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Ru)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Ru){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	107.3860	0.549	2	107.3860	0.301	2	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Se)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CN[5a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Se){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	106.8745	0.202	2	106.8745	0.041	2	106.4895	0.395	21	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2Pd)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PPdCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2Pd){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PPdCC){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	106.6100	0.184	2	106.6100	0.034	2	105.4510	1.051	6	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]PdC)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PPdCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]PdC){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PPdCC){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	105.6610	0.000	1	105.6610	0.000	1	105.4510	1.051	6	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PPdCC)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PPdCC){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	104.4195	0.385	2	104.4195	0.149	2	105.4510	1.051	6	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PPdCC)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2Pd)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PPdCC){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2Pd){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	104.9860	0.000	1	104.9860	0.000	1	105.4510	1.051	6	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|C<4>}	107.1110	0.000	1	107.1110	0.000	1	107.1110	0.000	1	106.9806	0.717	90	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN){1|C<4>}	107.5630	0.000	1	107.5630	0.000	1	107.3032	0.067	4	105.4588	0.407	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){1|Cl<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO){1|C<4>}	107.2167	0.236	3	107.2167	0.056	3	107.3032	0.067	4	105.4588	0.407	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|C<4>}	105.5180	0.000	1	105.5180	0.000	1	105.2912	0.095	44	105.4588	0.407	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	105.3020	0.295	42	105.3020	0.087	42	105.2912	0.095	44	105.4588	0.407	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[6]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[6]HH){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	104.6090	0.000	1	104.6090	0.000	1	105.2912	0.095	44	105.4588	0.407	48	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){1|Cl<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO){1|C<4>}	108.4570	0.000	1	108.4570	0.000	1	107.5986	0.222	10	107.4903	0.329	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	107.4080	0.158	2	107.4080	0.025	2	107.5986	0.222	10	107.4903	0.329	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	107.4360	0.000	1	107.4360	0.000	1	107.5986	0.222	10	107.4903	0.329	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	107.4375	0.525	4	107.4375	0.276	4	107.5986	0.222	10	107.4903	0.329	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	107.7635	0.387	2	107.7635	0.150	2	107.5986	0.222	10	107.4903	0.329	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:S-4:	N[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CH3){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|N<3>,1|S<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|C<4>}	106.4070	0.000	1	106.4070	0.000	1	106.4070	0.000	1	107.4903	0.329	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:N[5a]-2:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CCHH)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CCHH){1|Br<1>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|Br<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br){2|Br<1>}	106.7717	1.544	3	106.7717	2.384	3	106.2470	1.710	5	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:N[5a]-2:Br-1:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CH3)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CH3){1|Br<1>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|Br<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br){2|Br<1>}	105.4600	0.081	2	105.4600	0.006	2	106.2470	1.710	5	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(CH3){1|Br<1>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|Br<1>}	105.8565	0.132	2	105.8565	0.017	2	105.8565	0.017	2	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)(CN[5]HH)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)(CN[5]HH){1|Cl<1>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|Cl<1>}	105.5295	0.397	2	105.5295	0.157	2	105.5295	0.157	2	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:Br-1:	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Br<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br){2|H<1>}	105.2010	0.000	1	105.2010	0.000	1	105.2010	0.000	1	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	107.6720	1.451	5	107.6720	2.104	5	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.9902	1.402	93	106.9902	1.966	93	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	105.7520	0.000	1	105.7520	0.000	1	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[4,6]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[4,6]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.4960	0.089	2	106.4960	0.008	2	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.5848	0.765	6	106.5848	0.585	6	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.7670	0.109	6	106.7670	0.012	6	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]2H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]2H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.4460	0.086	3	106.4460	0.007	3	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	105.9280	0.156	2	105.9280	0.024	2	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]CH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]CH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.2390	0.000	1	106.2390	0.000	1	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH){1|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]C)(H){2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	106.4630	0.000	1	106.4630	0.000	1	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.6900	0.876	70	106.6900	0.768	70	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CH3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.4511	3.467	8	106.4511	12.021	8	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHHO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHHO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	107.9400	1.639	2	107.9400	2.687	2	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.4230	0.000	1	106.4230	0.000	1	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.0490	0.000	1	106.0490	0.000	1	106.8290	1.732	202	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:I-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)(CC[6a]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)(CC[6a]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|I<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I){2|H<1>}	106.0030	0.525	2	106.0030	0.275	2	106.0030	0.275	2	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:Se-1:	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Se)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Se){2|H<1>}	108.9450	0.000	1	108.9450	0.000	1	108.9450	0.000	1	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH)	C[5a](C[5a]S[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH){1|H<1>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a]C)(H){1|O<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|H<1>}	114.4910	0.000	1	114.4910	0.000	1	114.4910	0.000	1	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:I-1:	N[5a]-3:N[5a]-2:I-1:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(CH3)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(CH3){1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I){1|I<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I){2|I<1>}	105.9087	0.396	3	105.9087	0.157	3	105.9087	0.157	3	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O){1|C<3>,1|S<1>,1|S<2>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	116.2147	0.261	10	116.2147	0.068	10	116.2672	0.181	14	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]C)(O){1|S<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	117.4640	0.000	1	117.4640	0.000	1	116.2672	0.181	14	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O){1|C<3>,1|S<1>,1|S<2>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	116.1530	0.000	1	116.1530	0.000	1	116.2672	0.181	14	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S[5a]-2:S-1:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O){1|C<3>,1|S<1>,1|S<2>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	115.9885	0.343	2	115.9885	0.118	2	116.2672	0.181	14	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:S-1:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(S)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(S){1|C<3>,1|O<1>,1|S<2>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){1|C<3>,1|S<1>}	116.0498	0.610	4	116.0498	0.372	4	116.0498	0.372	4	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	108.0860	0.042	2	108.0860	0.002	2	108.0860	0.002	2	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:P[6]-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(P[6]N[6]2O)	C[5a](N[5a]C[5a]P[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]P[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(P[6]N[6]2O){1|H<1>,2|P<4>}	C[5a](N[5a]C[5a]P[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|N<2>}	C[5a](N[5a]C[5a]P[6])(N[5a]C[5a])(H){1|O<2>,2|H<1>,2|N<2>}	105.1658	0.826	4	105.1658	0.682	4	105.1658	0.682	4	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){2|H<1>}	106.7220	0.000	1	106.7220	0.000	1	106.5200	0.079	11	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	106.9960	0.000	1	106.9960	0.000	1	106.5200	0.079	11	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H){2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	106.4297	0.230	3	106.4297	0.053	3	106.5200	0.079	11	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	106.7360	0.000	1	106.5245	0.071	4	106.5200	0.079	11	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	106.4540	0.278	3	106.5245	0.071	4	106.5200	0.079	11	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){2|H<1>}	106.3075	0.298	2	106.3075	0.089	2	106.5200	0.079	11	107.4501	7.681	254	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	106.0210	0.000	1	106.0210	0.000	1	106.5648	0.180	13	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	106.6102	0.409	12	106.6102	0.167	12	106.5648	0.180	13	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NN){2|H<1>}	106.9430	0.000	1	106.9430	0.000	1	106.8165	0.032	2	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NN){2|H<1>}	106.6900	0.000	1	106.6900	0.000	1	106.8165	0.032	2	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS){2|H<1>}	105.1980	0.089	2	105.1980	0.008	2	106.3569	1.342	10	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]HH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	105.6990	0.000	1	105.6990	0.000	1	106.3569	1.342	10	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	106.7496	1.028	5	106.7496	1.057	5	106.3569	1.342	10	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS){2|H<1>}	106.8630	1.855	2	106.8630	3.443	2	106.3569	1.342	10	106.5018	0.614	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	107.2145	0.217	2	107.2145	0.047	2	107.9483	1.639	3	108.1837	0.564	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	109.4160	0.000	1	109.4160	0.000	1	107.9483	1.639	3	108.1837	0.564	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|O<1>}	108.8180	0.000	1	108.8180	0.000	1	108.5365	0.102	4	108.1837	0.564	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	108.2090	0.000	1	108.2090	0.000	1	108.5365	0.102	4	108.1837	0.564	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	108.5595	0.344	2	108.5595	0.119	2	108.5365	0.102	4	108.1837	0.564	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O)	C[5a](N[5a]C[5a]S)(N[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	107.8310	0.134	2	107.8310	0.018	2	107.8310	0.018	2	108.1837	0.564	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(CCHH)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5,5a]H)2(CCHH){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	109.8690	0.000	1	109.8690	0.000	1	110.4498	0.408	6	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(CC[6a]CH)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5,5a]H)2(CC[6a]CH){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	110.5660	0.639	5	110.5660	0.408	5	110.4498	0.408	6	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:N[5a]-3:I-1:	C[5,5a]-3:N[5a]-3:I-1:	N[5a](C[5a]C[5,5a]I)2(CH3)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I)	N[5a](C[5a]C[5,5a]I)2(CH3){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I){1|C<3>,1|I<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I){1|C<3>,1|I<1>,1|S<2>}	107.5470	0.000	1	107.5470	0.000	1	107.5470	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,5a]H)2(CH3)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a,5a]H)2(CH3){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	111.5150	0.000	1	111.5150	0.000	1	111.5150	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6]H)2(CH3)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]C[5a]C)(H)	C[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a,6]H)2(CH3){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]C[5a]C)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	108.9300	0.000	1	108.9300	0.000	1	108.9300	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|C<2>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|C<2>,1|O<1>,2|C<3>}	111.7135	0.057	2	111.8188	0.010	5	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	111.8890	0.015	3	111.8188	0.010	5	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	112.4055	0.074	2	112.4055	0.006	2	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|C<2>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|C<2>,1|O<1>,2|C<3>}	112.3525	0.062	4	112.2039	0.092	24	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	112.2096	0.282	16	112.2039	0.092	24	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	112.0325	0.487	4	112.2039	0.092	24	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|S<2>}	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O){1|C<3>,1|O<1>,1|S<2>}	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O){1|C<3>,1|O<1>,1|S<2>}	110.7120	0.000	1	110.7120	0.000	1	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CC[6a]CH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CC[6a]CH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	112.0345	0.108	2	112.0345	0.012	2	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CC[6a]HH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	111.9898	0.091	4	111.9898	0.008	4	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CH3){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	112.3840	0.000	1	112.3840	0.000	1	112.1006	0.135	39	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:S-1:	C[5a,6a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a,6a]S)2(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S)	N[5a](C[5a]C[5a,6a]S)2(CCHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S){1|H<1>,1|S<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S){1|H<1>,1|S<1>,2|C<3>}	111.7250	0.000	1	111.7250	0.000	1	112.0300	0.186	2	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:S-1:	C[5a,6a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a,6a]S)2(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S)	N[5a](C[5a]C[5a,6a]S)2(CC[6a]HH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S){1|H<1>,1|S<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S){1|H<1>,1|S<1>,2|C<3>}	112.3350	0.000	1	112.3350	0.000	1	112.0300	0.186	2	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)2(CC3)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl)	N[5a](C[5a]C[5a]Cl)2(CC3){2|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|S<2>}	105.0510	0.000	1	105.0510	0.000	1	106.5124	0.720	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(Cl)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl)	N[5a](C[5a]C[5a]Cl)2(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|C<3>}	107.0080	0.365	2	107.0080	0.133	2	106.5124	0.720	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)2(CH3)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl)	N[5a](C[5a]C[5a]Cl)2(CH3){2|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|S<2>}	106.7475	0.098	2	106.7475	0.010	2	106.5124	0.720	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl){1|C<3>,1|H<1>}	107.9120	0.000	1	107.9120	0.000	1	107.9120	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CC3)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CC3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	108.2790	0.000	1	108.2790	0.000	1	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CC3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CC3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){2|H<1>}	107.7938	0.254	4	107.7938	0.064	4	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CCHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CCHH){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	109.6080	0.000	1	109.6080	0.000	1	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	107.9306	1.006	5	107.9306	1.011	5	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CC[6]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CC[6]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	108.9890	0.000	1	108.9890	0.000	1	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CC[6a]HH){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.1960	0.000	1	109.1960	0.000	1	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	108.6330	0.437	3	108.6330	0.191	3	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CH3)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.1490	0.000	1	109.1490	0.000	1	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CH3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.4450	0.000	1	109.4450	0.000	1	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(CH3)	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)2(CH3){1|C<6>,1|H<1>}	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(N[5a]C[5a]C)(H){1|C<6>,2|H<1>,4|B<6>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<6>,1|H<1>}	108.9640	0.000	1	108.9640	0.000	1	108.4398	0.653	19	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<3>,1|H<1>}	108.4570	0.070	6	108.4570	0.005	6	108.8805	0.487	11	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|H<1>}	109.2260	0.000	1	109.2260	0.000	1	108.8805	0.487	11	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	108.6690	0.355	2	108.6690	0.126	2	108.8805	0.487	11	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	110.2200	0.000	1	110.2200	0.000	1	108.8805	0.487	11	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CN[5]HH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CN[5]HH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	110.1600	0.000	1	110.1600	0.000	1	108.8805	0.487	11	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-3:I-1:	N[5a](C[5a]C[5a]I)2(CH3)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I)	N[5a](C[5a]C[5a]I)2(CH3){2|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I){1|I<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I){1|I<1>,1|S<2>}	107.1195	0.166	2	107.1195	0.028	2	107.1195	0.028	2	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O){1|H<1>,1|S<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	110.7930	0.315	2	110.7930	0.099	2	111.0472	0.123	4	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O){1|H<1>,1|S<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	111.2260	0.000	1	111.2260	0.000	1	111.0472	0.123	4	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)2(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O){1|C<4>,1|S<1>}	C[5a](N[5a]C[5a]C)2(S){1|N<2>,1|O<1>}	111.3770	0.000	1	111.3770	0.000	1	111.0472	0.123	4	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[4,5a]-3:N[5a]-3:O-1:	N[4,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[4,5a]O)2(CH3)	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O)	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[4,5a]O)2(CH3){2|C<4>}	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	111.9610	0.000	1	111.9610	0.000	1	111.9610	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[4a,5a]-3:N[5a]-3:O-1:	N[4a,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[4a,5a]O)2(CH3)	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O)	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[4a,5a]O)2(CH3){2|C<3>}	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>}	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>}	111.7760	0.000	1	111.7760	0.000	1	111.7760	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5,5a]O)2(CH3)	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O)	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5,5a]O)2(CH3){2|C<4>}	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a,6,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6,6]O)2(CH3)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a,6,6]O)2(CH3){2|C<4>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	111.1570	0.000	1	111.1570	0.000	1	111.1570	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]O)2(CH3)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a,6]O)2(CH3){2|C<4>}	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	111.2750	0.000	1	111.2750	0.000	1	111.2750	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CCCH)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CCCH){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O){1|O<1>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	110.3500	0.000	1	110.3500	0.000	1	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	110.8350	0.000	1	110.8350	0.000	1	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CH3){2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|O<1>}	109.4180	0.000	1	109.4180	0.000	1	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O)	N[5a](C[5a]N[5a]O)2(CH3){1|C<3>,1|N<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O){1|N<3>,1|O<1>,2|C<3>}	111.8204	0.321	7	111.8204	0.103	7	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	110.3590	0.000	1	110.7385	0.288	2	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,3|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	111.1180	0.000	1	110.7385	0.288	2	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	111.4120	0.071	2	110.8786	0.081	13	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	110.9370	0.000	1	110.8786	0.081	13	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	110.7661	0.172	10	110.8786	0.081	13	111.0498	0.409	25	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[3]-4:	N[5a]-3:N[5a]-3:Se-1:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H)	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a]H)(Se)	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H){1|C<3>,5|H<1>}	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a]H)(Se){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O){1|Se<1>,2|C<4>,2|H<1>}	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2C){2|C<3>,2|C<4>,4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|C<2>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|C<2>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	110.8510	0.000	1	110.8510	0.000	1	111.4492	0.177	9	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	111.4959	0.402	7	111.5240	0.145	8	111.4492	0.177	9	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	111.7210	0.000	1	111.5240	0.145	8	111.4492	0.177	9	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PC[6]2Ru)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PC[6]2Ru){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.4700	0.000	1	107.4700	0.000	1	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PC[6a]2B)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PC[6a]2B){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	109.9110	0.409	2	109.9110	0.167	2	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5]2Fe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5]2Fe){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	106.7690	0.000	1	106.7690	0.000	1	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Co)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Co){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.3057	1.050	14	107.3057	1.103	14	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Cr)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Cr){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.2963	0.515	4	107.2963	0.265	4	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Ir)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Ir){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.8293	0.912	12	107.8293	0.833	12	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2N){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.2773	0.646	3	107.2773	0.418	3	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Pd)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Pd){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.3173	0.914	3	107.3173	0.835	3	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Rh)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Rh){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.5532	0.339	20	107.5532	0.115	20	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Ru)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Ru){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.7340	0.357	3	107.7340	0.128	3	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]PdC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]PdC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.5045	0.380	6	107.5045	0.145	6	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]PtC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]PtC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	108.3740	0.021	2	108.3740	0.000	2	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]RhC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]RhC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.5049	0.486	24	107.5049	0.237	24	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]RuC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]RuC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	108.8255	0.066	2	108.8255	0.004	2	107.5987	0.566	97	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	C[5a](C[5,5a,6]C[5,5a,6]C[3x5,6])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[3x5,6])(N[5a]C[5a]S)(H){1|H<1>,4|C<4>}	109.7595	0.387	2	109.7595	0.150	2	109.5833	0.168	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){2|H<1>,3|C<4>}	109.2310	0.000	1	109.2310	0.000	1	109.5833	0.168	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(SCOO)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5,5a]H)2(SCOO){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H){2|H<1>,3|C<3>}	110.6140	0.000	1	110.6140	0.000	1	110.3777	0.079	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H){2|H<1>,3|C<3>}	110.4510	0.000	1	110.4510	0.000	1	110.3777	0.079	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	110.0680	0.000	1	110.0680	0.000	1	110.3777	0.079	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO)	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]S)(H)	C[5a](C[5a,6]C[5a,6]C[3,6])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6]C[5a,6]C[3,6])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>,2|C<4>}	109.4030	0.000	1	109.4030	0.000	1	109.4030	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl)	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl){1|Cl<1>,1|H<1>}	105.4390	0.000	1	105.4390	0.000	1	105.4390	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	108.4910	0.000	1	108.4910	0.000	1	109.1724	0.610	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	109.9940	0.000	1	109.9940	0.000	1	109.1724	0.610	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	109.0310	0.000	1	109.0310	0.000	1	109.1724	0.610	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|H<1>}	108.3730	0.000	1	108.3730	0.000	1	109.1724	0.610	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H){2|H<1>}	109.9730	0.000	1	109.9730	0.000	1	109.1724	0.610	5	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H)	N[5a](C[5a]C[5a]H)2(SiC3){2|C<4>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H){1|Fe<10>,1|H<1>,3|C<4>}	105.6580	0.000	1	105.6580	0.000	1	105.6580	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Si)(H)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(SiC3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Si)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	106.4210	0.000	1	106.4210	0.000	1	106.4210	0.000	1	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H)	N[5a](C[5a]C[5a]H)2(SiC3){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H){2|H<1>}	106.7850	0.000	1	106.7850	0.000	1	106.5997	0.425	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H)	N[5a](C[5a]C[5a]H)2(SiC3){2|I<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H){1|H<1>,1|I<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H){1|H<1>,1|I<1>}	107.1390	0.000	1	107.1390	0.000	1	106.5997	0.425	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SiC[5]CC)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]H)2(SiC[5]CC){2|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){2|H<1>}	105.8750	0.000	1	105.8750	0.000	1	106.5997	0.425	3	109.2357	4.067	247	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]N)(CC[6a]HH)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a]C)(NC)	N[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]N)(CC[6a]HH){1|C<3>,1|N<3>}	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a]C)(NC){1|C<3>,1|O<1>,2|C<4>}	112.3790	0.000	1	112.3790	0.000	1	112.3790	0.000	1	109.2045	6.392	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]CH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]CH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	108.9750	0.000	1	108.9750	0.000	1	108.9750	0.000	1	109.2045	6.392	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NC)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|N<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NC){1|C<3>,1|O<1>}	111.7545	0.401	2	111.7545	0.161	2	111.7545	0.161	2	109.2045	6.392	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(PN[5a]2Cr)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(PN[5a]2Cr){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC){2|H<1>}	106.5967	0.706	3	106.5967	0.499	3	106.5967	0.499	3	109.2045	6.392	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC){2|H<1>}	108.9830	0.000	1	108.9830	0.000	1	108.9830	0.000	1	109.2045	6.392	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CH3){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	107.6850	0.100	2	107.6850	0.010	2	107.5647	0.048	3	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CHHO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CHHO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	107.3240	0.000	1	107.3240	0.000	1	107.5647	0.048	3	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	108.0950	0.113	2	108.0950	0.013	2	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	109.6810	0.000	1	109.6810	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O){2|H<1>}	109.0510	0.317	2	109.0510	0.100	2	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N){2|H<1>}	108.6050	0.163	2	108.6050	0.026	2	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	108.5515	0.238	2	108.5515	0.057	2	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	108.5200	0.000	1	108.5200	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	108.6400	0.000	1	108.6400	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	108.4380	0.000	1	108.4380	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	108.2320	0.000	1	108.2320	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){2|H<1>}	108.4650	0.000	1	108.4650	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	108.3657	0.082	3	108.3657	0.007	3	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	108.9958	0.129	5	108.9958	0.017	5	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	108.3701	0.332	8	108.3701	0.110	8	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H){2|H<1>}	109.4470	0.000	1	109.4470	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H){2|H<1>}	108.9180	0.000	1	108.9180	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){2|H<1>}	109.3350	0.000	1	109.3350	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	108.2163	0.206	8	108.2163	0.042	8	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	108.3834	0.240	7	108.3834	0.058	7	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H){2|H<1>}	109.3393	1.258	3	109.3393	1.582	3	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O){2|H<1>}	108.5650	0.000	1	108.5650	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	108.4215	0.543	4	108.4215	0.294	4	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW){2|H<1>}	109.8600	0.000	1	109.8600	0.000	1	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|Ir<8>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|Ir<8>,1|C<3>}	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN){2|H<1>}	107.2647	0.489	3	107.2647	0.239	3	108.5276	0.358	60	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	108.1573	0.058	4	108.1573	0.003	4	108.2090	0.016	5	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S){2|H<1>}	108.4160	0.000	1	108.4160	0.000	1	108.2090	0.016	5	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Pd)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Pd){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN){2|H<1>}	107.0960	0.000	1	107.0960	0.000	1	107.1534	0.190	11	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Rh)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Rh){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	107.0365	0.114	2	107.0365	0.013	2	107.1534	0.190	11	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Rh)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Rh){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	107.2386	0.535	7	107.2386	0.286	7	107.1534	0.190	11	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PPdNN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PPdNN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN){2|H<1>}	106.8480	0.000	1	106.8480	0.000	1	107.1534	0.190	11	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(PN[5a]2Cr)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SCrC)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(PN[5a]2Cr){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|S<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SCrC){2|H<1>}	108.0800	0.386	2	108.0800	0.149	2	108.0800	0.149	2	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO){2|H<1>}	107.7500	0.000	1	107.7500	0.000	1	107.7500	0.000	1	108.2682	0.529	82	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3){2|H<1>}	109.0040	0.000	1	109.0040	0.000	1	108.8903	0.429	13	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN){2|H<1>}	108.3080	0.000	1	108.3080	0.000	1	108.8903	0.429	13	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	109.0010	0.000	1	109.0010	0.000	1	108.8903	0.429	13	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|H<1>}	109.7740	0.308	3	109.7740	0.095	3	108.8903	0.429	13	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	108.1840	0.000	1	108.1840	0.000	1	108.8903	0.429	13	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	109.2470	0.000	1	109.2470	0.000	1	108.8903	0.429	13	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	108.5016	0.466	5	108.5016	0.217	5	108.8903	0.429	13	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(CC[6a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(PO3)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(CC[6a]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|C<4>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(PO3){1|C<3>,1|H<1>}	109.6200	0.000	1	109.6200	0.000	1	108.6443	0.827	3	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(PPWW)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(PPWW){2|H<1>}	108.1565	0.474	2	108.1565	0.225	2	108.6443	0.827	3	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCHH){1|C<3>,1|O<1>}	110.3110	0.000	1	110.3110	0.000	1	110.3110	0.000	1	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Co)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Co){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCHH){2|H<1>}	107.8610	0.000	1	107.8610	0.000	1	107.8610	0.000	1	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3){1|C<3>,1|H<1>}	109.1340	0.000	1	109.1340	0.000	1	109.0323	0.494	3	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH){2|H<1>}	109.6790	0.000	1	109.6790	0.000	1	109.0323	0.494	3	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN){2|H<1>}	108.2840	0.000	1	108.2840	0.000	1	109.0323	0.494	3	108.8941	0.555	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<2>}	106.1710	0.000	1	106.1710	0.000	1	106.3619	0.203	7	107.4134	9.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<2>}	106.3937	0.485	6	106.3937	0.235	6	106.3619	0.203	7	107.4134	9.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:S[5a]-2:O-1:	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	C[5a](C[5a]S[5a]S)(N[5a]C[5a]C)(SAu)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|S<2>}	C[5a](C[5a]S[5a]S)(N[5a]C[5a]C)(SAu){1|O<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|S<2>}	114.7740	0.000	1	114.7740	0.000	1	114.7740	0.000	1	107.4134	9.019	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(CC[6a]HH)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(CC[6a]HH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>}	104.0180	0.000	1	104.0180	0.000	1	104.0180	0.000	1	104.0180	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CCHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CCHH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<3>}	104.3160	0.000	1	104.3160	0.000	1	104.3160	0.000	1	104.3160	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]2H)	C[5a](N[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	104.2900	0.000	1	104.2900	0.000	1	104.2900	0.000	1	104.2900	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|H<1>,1|N<2>}	108.0673	0.113	3	108.0673	0.013	3	108.0673	0.013	3	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:N[5a]-3:S-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(NC[6a])	C[5a](N[5a]C[5a]C)2(S)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(NC[6a]){1|C<4>,1|S<1>}	C[5a](N[5a]C[5a]C)2(S){1|N<2>,1|O<1>}	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.7750	0.000	1	106.6775	0.085	15	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.6545	0.307	13	106.6775	0.085	15	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.8780	0.000	1	106.6775	0.085	15	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6]HH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6]HH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.9237	0.973	3	106.9237	0.946	3	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.5632	0.214	14	106.7054	0.289	39	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.7850	0.644	25	106.7054	0.289	39	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.8600	0.000	1	106.8600	0.000	1	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	107.5730	1.512	3	107.5730	2.287	3	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<3>}	107.2250	0.000	1	107.2250	0.000	1	106.7621	0.347	62	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(SS)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(SS){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|S<2>}	110.0150	0.006	2	110.0150	0.000	2	110.0150	0.000	2	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCCH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	107.8400	0.523	5	107.8400	0.273	5	107.0848	0.505	19	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	107.1520	1.201	2	107.1520	1.442	2	107.0848	0.505	19	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]HH){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){3|C<3>}	106.5513	0.158	4	106.5513	0.025	4	107.0848	0.505	19	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,4|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	107.3655	0.016	2	107.3655	0.000	2	107.0848	0.505	19	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.6730	0.826	3	106.6730	0.683	3	107.0848	0.505	19	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	106.7160	0.206	2	106.7160	0.043	2	107.0848	0.505	19	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHHO)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHHO){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){3|C<3>}	106.7210	0.000	1	106.7210	0.000	1	107.0848	0.505	19	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>}	107.8350	0.000	1	107.6887	0.193	4	107.6887	0.193	4	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>}	107.6400	0.525	3	107.6887	0.193	4	107.6887	0.193	4	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(CH3){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<3>}	105.4500	0.000	1	105.4500	0.000	1	105.4500	0.000	1	107.0228	0.916	92	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C-2:	C[5a,6a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a,6a]C)2(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC)	N[5a](C[5a]C[5a,6a]C)2(CH3){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>,2|C<3>}	110.5380	0.000	1	110.5380	0.000	1	110.5380	0.000	1	106.4555	4.809	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)2(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC)	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>}	108.8950	0.000	1	108.8950	0.000	1	108.8950	0.000	1	106.4555	4.809	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HH){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a]){1|C<2>,1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|C<3>}	106.0680	0.197	2	106.0680	0.039	2	106.0680	0.039	2	106.4555	4.809	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(CCHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(CCHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	104.9280	0.000	1	104.9280	0.000	1	105.0187	0.817	4	106.4555	4.809	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(CCHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(CCHH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,3|C<3>}	104.5070	0.000	1	104.5070	0.000	1	105.0187	0.817	4	106.4555	4.809	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(CC[6a]HH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(CC[6a]HH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	104.3200	0.000	1	104.3200	0.000	1	105.0187	0.817	4	106.4555	4.809	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])2(CH3)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])2(CH3){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|S<4>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|S<4>,3|C<3>}	106.3200	0.000	1	106.3200	0.000	1	105.0187	0.817	4	106.4555	4.809	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>}	108.3810	0.000	1	108.3810	0.000	1	108.3810	0.000	1	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(CH3)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	104.2205	0.269	2	104.2205	0.073	2	104.2205	0.073	2	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	106.2040	0.000	1	106.2040	0.000	1	107.0358	0.198	6	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	107.2210	0.000	1	107.2210	0.000	1	107.0358	0.198	6	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[5a]HH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[5a]HH){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	107.4740	0.000	1	107.4740	0.000	1	107.0358	0.198	6	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){5|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	107.2440	0.000	1	107.1970	0.004	2	107.0358	0.198	6	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){5|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]C)(N[5a]C[5a]){1|P<3>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	107.1500	0.000	1	107.1970	0.004	2	107.0358	0.198	6	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	106.9220	0.000	1	106.9220	0.000	1	107.0358	0.198	6	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN){1|C<3>}	106.7840	0.000	1	106.7840	0.000	1	107.0360	0.127	2	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC){1|C<3>}	107.2880	0.000	1	107.2880	0.000	1	107.0360	0.127	2	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	106.7520	0.000	1	106.7520	0.000	1	105.6743	0.886	3	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	105.1355	0.173	2	105.1355	0.030	2	105.6743	0.886	3	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2){9|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|H<1>,2|N<2>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){2|H<1>,2|N<2>,6|C<3>}	105.9608	0.399	6	106.2613	0.250	11	106.2613	0.250	11	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2){9|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|H<1>,2|N<2>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){2|H<1>,2|N<2>,6|C<3>}	106.6218	0.357	5	106.2613	0.250	11	106.2613	0.250	11	106.3602	0.995	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|P<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(CH3){1|C<3>}	107.0710	0.000	1	107.0710	0.000	1	107.4180	0.241	2	107.1563	0.326	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HH){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(CH3){3|C<3>}	107.7650	0.000	1	107.7650	0.000	1	107.4180	0.241	2	107.1563	0.326	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)(CCHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(PC[6a]2O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)(CCHH){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(PC[6a]2O){1|C<3>}	106.6330	0.000	1	106.6330	0.000	1	106.6330	0.000	1	107.1563	0.326	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	106.2090	0.000	1	106.2090	0.000	1	106.2247	0.171	3	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CC[6a]HH)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	105.8190	0.000	1	105.8190	0.000	1	106.2247	0.171	3	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]C){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	106.6460	0.000	1	106.6460	0.000	1	106.2247	0.171	3	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	107.0310	0.479	3	107.0310	0.229	3	106.9447	0.236	8	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){1|N<3>,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>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	107.4265	0.230	2	107.4265	0.053	2	106.9447	0.236	8	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6]HH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	106.3100	0.000	1	106.3100	0.000	1	106.9447	0.236	8	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	106.8530	0.000	1	106.8530	0.000	1	106.9447	0.236	8	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	106.4490	0.000	1	106.4490	0.000	1	106.9447	0.236	8	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|O<1>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O){2|C<3>}	109.3090	0.000	1	109.3090	0.000	1	109.3090	0.000	1	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	107.1860	0.000	1	107.1860	0.000	1	106.9862	0.047	4	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	106.7610	0.000	1	106.7610	0.000	1	106.9862	0.047	4	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	106.9990	0.223	2	106.9990	0.050	2	106.9862	0.047	4	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O[5a]-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(CC[6a]HH)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH)	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(CC[6a]HH){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH){1|O<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O){2|C<3>}	109.6270	0.000	1	109.6270	0.000	1	109.6270	0.000	1	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	105.1780	0.006	2	105.1780	0.000	2	105.2532	0.080	10	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|N<3>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	105.3348	0.267	5	105.3348	0.072	5	105.2532	0.080	10	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	105.0030	0.000	1	105.0030	0.000	1	105.2532	0.080	10	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	105.6510	0.000	1	105.6510	0.000	1	105.2532	0.080	10	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CHHN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CHHN){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	104.8480	0.000	1	104.8480	0.000	1	105.2532	0.080	10	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH){1|N<3>,2|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>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	107.7502	0.259	5	107.7502	0.067	5	107.7502	0.067	5	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]2H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]2H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	105.8630	0.000	1	105.8630	0.000	1	105.8630	0.000	1	106.6139	1.465	33	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CH3){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NH){1|C<3>,1|H<1>}	107.0600	0.000	1	107.0600	0.000	1	107.0600	0.000	1	106.8050	0.130	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CCHH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CCHH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|S<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|C<3>}	106.5500	0.000	1	106.5500	0.000	1	106.5500	0.000	1	106.8050	0.130	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|C<3>}	106.6097	0.129	4	106.6097	0.017	4	106.6097	0.017	4	106.3896	0.124	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CH3){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH){1|C<3>,1|C<4>}	106.4400	0.000	1	106.4400	0.000	1	106.4647	0.032	4	106.3896	0.124	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CH3){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NHH){1|C<3>,1|H<1>}	106.4730	0.219	3	106.4730	0.048	3	106.4647	0.032	4	106.3896	0.124	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:S-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CH3)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CH3){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|S<3>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO){2|C<3>}	105.6260	0.000	1	105.6260	0.000	1	105.6260	0.000	1	106.3896	0.124	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(C[5]C[6]N[5]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(C[5]C[6]N[5]2){2|C<4>,7|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){2|H<1>,2|N<2>,6|C<3>}	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(C[6]C[6]2){2|C<4>,2|H<1>,2|N<2>,4|C<3>}	105.9720	0.000	1	105.9720	0.000	1	105.9720	0.000	1	106.3896	0.124	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|O<1>,1|O<2>,2|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	109.5840	0.000	1	109.5840	0.000	1	108.0363	0.671	6	107.8620	0.622	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|N<3>,2|C<3>}	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>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|N<3>}	107.9067	0.263	3	107.9067	0.069	3	108.0363	0.671	6	107.8620	0.622	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|C<4>}	107.6810	0.000	1	107.6810	0.000	1	108.0363	0.671	6	107.8620	0.622	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	107.2330	0.000	1	107.2330	0.000	1	108.0363	0.671	6	107.8620	0.622	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|N<3>}	106.2680	0.000	1	106.2680	0.000	1	106.2680	0.000	1	107.8620	0.622	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:2:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(CH3){1|N<3>,2|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>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|N<3>}	107.9990	0.145	4	107.9990	0.021	4	107.9990	0.021	4	107.8620	0.622	11	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:B-4:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(BFFO)	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]B)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]B)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(BFFO){2|C<3>,2|H<1>}	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]B){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]B)(H){1|C<3>,1|H<1>}	107.1500	0.148	2	107.1500	0.022	2	107.1500	0.022	2	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.6250	0.107	2	109.6250	0.012	2	109.6250	0.012	2	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:C[5a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH){1|O<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a]C){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	111.2000	0.000	1	111.2000	0.000	1	111.5471	0.101	7	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:C[5a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(N[5a]C[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH){1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(N[5a]C[5a]C){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	111.6050	0.305	6	111.6050	0.093	6	111.5471	0.101	7	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C){1|F<1>,1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	111.5330	0.000	1	111.1744	0.117	7	111.1744	0.117	7	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:C[6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|H<1>,2|O<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	111.1147	0.333	6	111.1744	0.117	7	111.1744	0.117	7	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(CH3)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(CH3){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|S<2>,2|C<3>}	110.6300	0.000	1	110.6300	0.000	1	110.6300	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	110.0840	0.000	1	110.0840	0.000	1	110.0840	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(H){4|C<3>}	109.9170	0.000	1	109.9170	0.000	1	109.9170	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Mn<5>,1|C<3>}	108.5640	0.000	1	108.5640	0.000	1	107.9665	0.714	2	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Ni<4>,1|C<3>}	107.3690	0.000	1	107.3690	0.000	1	107.9665	0.714	2	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|B<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.1783	0.206	3	108.1783	0.042	3	108.2536	0.042	5	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.5100	0.000	1	108.5100	0.000	1	108.2536	0.042	5	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(CH3){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.2230	0.000	1	108.2230	0.000	1	108.2536	0.042	5	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]C){1|H<1>,1|O<1>,1|S<2>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C)2(O){2|C<3>}	109.8655	0.326	2	109.8655	0.106	2	109.8852	0.037	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(N[5a]C[5a]C){1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|S<2>}	109.9050	0.066	2	109.9050	0.004	2	109.8852	0.037	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){1|Pd<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|Pd<4>,1|C<3>}	106.3710	0.000	1	106.3710	0.000	1	106.3710	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	107.6890	0.000	1	107.6890	0.000	1	108.4506	1.321	8	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3){1|N<3>,3|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>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|N<3>,3|C<3>}	106.7080	0.000	1	106.7080	0.000	1	108.4506	1.321	8	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){4|C<3>}	109.0550	0.000	1	109.0550	0.000	1	108.4506	1.321	8	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C){4|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	109.0630	0.000	1	109.0630	0.000	1	108.4506	1.321	8	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|C<4>,3|C<3>}	108.0800	1.578	2	108.0800	2.491	2	108.4506	1.321	8	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|I<1>}	109.6450	0.000	1	109.6450	0.000	1	108.4506	1.321	8	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.2850	0.000	1	109.2850	0.000	1	108.4506	1.321	8	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|H<1>}	108.3100	0.000	1	108.3100	0.000	1	108.3100	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	109.1130	0.000	1	109.1130	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	108.9050	0.000	1	108.9050	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.5620	0.231	2	108.5620	0.053	2	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.1380	0.205	2	109.1380	0.042	2	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.7505	0.397	2	108.7505	0.157	2	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.0010	0.000	1	109.0010	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.7640	0.000	1	108.7640	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	108.9010	0.000	1	108.9010	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){2|C<3>}	111.8290	0.000	1	111.8290	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	108.9950	0.730	2	108.9950	0.533	2	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){2|C<3>}	108.8240	0.000	1	108.8240	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.0760	0.000	1	109.0760	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.9620	0.000	1	109.9620	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.2640	0.000	1	109.2640	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	109.0666	0.443	11	109.0666	0.196	11	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.8786	0.240	5	108.8786	0.058	5	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CHHO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CHHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.3050	0.000	1	108.3050	0.000	1	109.0560	0.386	35	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]HH){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]N[5]2){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.7640	0.000	1	108.7640	0.000	1	108.7305	0.002	2	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.6970	0.000	1	108.6970	0.000	1	108.7305	0.002	2	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[6]C[6]2){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.7220	0.000	1	108.7220	0.000	1	108.7220	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3){1|C<2>,1|H<1>}	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)(N[5a]C[5a]C)(H){1|H<1>,1|N<3>}	107.8430	0.245	2	107.8430	0.060	2	108.2168	0.220	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|N<3>}	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)(N[5a]C[5a]C)(H){2|N<3>}	108.5905	0.206	2	108.5905	0.042	2	108.2168	0.220	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.5660	0.000	1	108.5660	0.000	1	108.4597	0.144	3	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|Cu<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.7740	0.000	1	108.7740	0.000	1	108.4597	0.144	3	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|B<4>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.0390	0.000	1	108.0390	0.000	1	108.4597	0.144	3	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	108.9620	0.246	4	108.9620	0.060	4	108.9620	0.060	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a,6]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]O)(CH3)	C[5a](N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]O)(CH3){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,1|O<1>,2|F<1>,2|H<1>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|B<4>,1|H<1>,2|C<3>}	109.9040	0.000	1	109.9040	0.000	1	109.9040	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3)	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3){1|Cd<4>,1|O<1>}	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|Cd<4>,1|N<3>}	108.7010	0.000	1	108.7010	0.000	1	108.7010	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5]-4:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[5]C[5]2H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[5]C[5]2H){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]S)(H){1|C<4>,2|C<3>,2|H<1>}	108.1760	0.000	1	108.1760	0.000	1	108.1760	0.000	1	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PRuCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]Ru)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PRuCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]Ru){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<3>,1|H<1>}	109.0725	0.050	2	109.0725	0.003	2	109.0725	0.003	2	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]S)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]S){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){4|C<3>}	108.5980	0.000	1	108.5980	0.000	1	108.7307	0.056	3	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	108.7970	0.294	2	108.7970	0.087	2	108.7307	0.056	3	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<3>}	108.3510	0.000	1	108.3510	0.000	1	108.5302	0.430	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	109.0670	0.000	1	109.0670	0.000	1	108.5302	0.430	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	109.0240	0.000	1	109.0240	0.000	1	108.5302	0.430	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO){1|Si<4>,1|C<2>}	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|Si<4>,1|C<3>}	107.6790	0.000	1	107.6790	0.000	1	108.5302	0.430	4	109.1722	1.365	103	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]N)(CH3)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(NC)	N[5a](C[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]N)(CH3){4|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(NC){1|N<3>,3|C<3>}	111.3740	0.000	1	111.3740	0.000	1	111.3740	0.000	1	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(CH3){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>}	106.8840	0.000	1	106.8840	0.000	1	106.8840	0.000	1	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC3)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC3){1|F<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<2>,1|F<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN){1|C<3>,1|H<1>}	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(CH3)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(CH3){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NN){1|C<3>,1|H<1>}	108.4990	0.000	1	108.4990	0.000	1	108.4990	0.000	1	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCCH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCCH){1|S<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,4|C<3>}	106.6450	0.000	1	106.6450	0.000	1	106.9385	0.172	2	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|S<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,4|C<3>}	107.2320	0.000	1	107.2320	0.000	1	106.9385	0.172	2	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	106.8130	0.061	2	106.8130	0.004	2	106.9947	0.100	28	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,4|C<3>}	106.5300	0.000	1	106.5300	0.000	1	106.9947	0.100	28	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|Cl<1>,4|C<3>}	106.5855	0.336	2	107.0083	0.114	19	106.9947	0.100	28	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	107.0581	0.310	17	107.0083	0.114	19	106.9947	0.100	28	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	106.8250	0.000	1	106.8250	0.000	1	106.9947	0.100	28	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	107.0685	0.195	4	107.0685	0.038	4	106.9947	0.100	28	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3){5|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	107.4400	0.000	1	107.4400	0.000	1	106.9947	0.100	28	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(CC[6a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(CC[6a]HH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC){2|C<3>}	107.8240	0.000	1	107.8240	0.000	1	107.8240	0.000	1	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2){9|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){1|C<4>,1|H<1>,2|N<2>,6|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,2|N<2>,5|C<3>}	106.0390	0.000	1	106.4847	0.417	7	106.4847	0.417	7	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2){9|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){2|H<1>,2|N<2>,6|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,2|N<2>,6|C<3>}	107.3260	0.047	2	106.4847	0.417	7	106.4847	0.417	7	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2){9|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){2|H<1>,2|N<2>,6|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){2|F<1>,2|N<2>,5|C<3>}	105.7500	0.000	1	106.4847	0.417	7	106.4847	0.417	7	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[6a]N[5]2){9|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){2|H<1>,2|N<2>,6|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,2|N<2>,5|C<3>}	106.3173	0.362	3	106.4847	0.417	7	106.4847	0.417	7	107.0609	0.712	42	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(CH3)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	108.6420	0.000	1	108.6420	0.000	1	108.6420	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6]C)2(CH3)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a,6]C)2(CH3){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO){1|O<1>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO){1|O<1>,3|C<3>}	109.4530	0.000	1	109.4530	0.000	1	109.4530	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a,6a]C)2(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC)	N[5a](C[5a]C[5a,6a]C)2(CCHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC){1|H<1>,3|C<3>}	111.0080	0.273	2	111.0080	0.074	2	111.0080	0.074	2	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]2)2(CCHH){2|Br<1>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(N[5a]C[5a]C){1|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(N[5a]C[5a]C){1|Br<1>,1|H<1>,3|C<3>}	108.8290	0.000	1	108.8290	0.000	1	108.8893	0.148	4	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)2(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]2)2(CCHH){2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	108.9093	0.468	3	108.9093	0.219	3	108.8893	0.148	4	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW){1|C<3>,1|H<1>}	108.7270	0.000	1	108.7270	0.000	1	108.7270	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	108.5500	0.000	1	108.5500	0.000	1	108.9545	0.327	2	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,6|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<3>}	109.3590	0.000	1	109.3590	0.000	1	108.9545	0.327	2	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(CC[6a]HH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S){1|C<3>,1|H<1>}	107.7920	0.000	1	107.7920	0.000	1	107.7920	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	109.0570	0.000	1	109.0570	0.000	1	109.0570	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)2(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	108.8920	0.000	1	108.8920	0.000	1	108.2915	0.721	2	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	107.6910	0.000	1	107.6910	0.000	1	108.2915	0.721	2	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>}	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)(N[5a]C[5a]C)(CNO){1|C<3>,1|N<3>}	106.4140	0.000	1	106.4140	0.000	1	106.4140	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]C[5a]N)2(CH3)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)2(CH3){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){2|N<3>}	106.2340	0.000	1	106.2340	0.000	1	106.2340	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(CH3)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(CH3){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|B<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	108.4790	0.211	3	108.4790	0.044	3	108.4790	0.044	3	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]S)	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]S){3|C<3>,3|H<1>}	107.3280	0.000	1	107.3280	0.000	1	107.3280	0.000	1	108.6261	1.383	21	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a,5a]C)2(CC[6a]HH)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a,5a]C)2(CC[6a]HH){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C)(CH3){1|N<3>,3|C<3>}	111.2970	0.000	1	111.2970	0.000	1	111.2970	0.000	1	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCCH)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<3>,1|H<1>}	109.4420	0.000	1	109.4420	0.000	1	109.7877	0.141	7	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH){2|C<3>}	110.1520	0.100	2	110.1520	0.010	2	109.7877	0.141	7	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH){2|C<3>}	109.3795	0.054	2	109.3795	0.003	2	109.7877	0.141	7	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|S<4>,2|C<3>}	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>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCHH){1|C<3>,1|S<4>}	110.1080	0.000	1	110.1080	0.000	1	109.7877	0.141	7	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3){4|C<3>}	109.9010	0.000	1	109.9010	0.000	1	109.7877	0.141	7	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>}	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){2|C<3>,3|C<4>,4|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	108.6240	0.000	1	108.6240	0.000	1	108.6240	0.000	1	109.7350	0.579	10	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]HH){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(CH3){1|H<1>,1|N<2>,1|O<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	107.3000	0.000	1	107.3000	0.000	1	107.0840	0.093	2	106.6401	0.136	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	106.8680	0.000	1	106.8680	0.000	1	107.0840	0.093	2	106.6401	0.136	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Cu)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CH3){1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Cu){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|P<4>}	106.7145	0.169	2	106.7145	0.029	2	106.4922	0.067	6	106.6401	0.136	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Ni)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CH3){1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Ni){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|P<4>}	106.5365	0.227	2	106.5365	0.052	2	106.4922	0.067	6	106.6401	0.136	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Pd)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CH3){1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Pd){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|P<4>}	106.2255	0.107	2	106.2255	0.011	2	106.4922	0.067	6	106.6401	0.136	8	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	109.7060	0.000	1	109.4340	0.148	2	109.1942	0.073	8	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){2|C<4>}	109.1620	0.000	1	109.4340	0.148	2	109.1942	0.073	8	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	109.1167	0.229	4	109.1167	0.052	4	109.1942	0.073	8	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|S<4>}	109.2750	0.000	1	109.2750	0.000	1	109.1942	0.073	8	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	108.9440	0.000	1	108.9440	0.000	1	109.1942	0.073	8	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CH3){1|N<3>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O){1|C<4>,1|H<1>}	109.9060	0.045	2	109.9060	0.002	2	109.7813	0.048	3	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6]HH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<4>,1|H<1>}	109.5320	0.000	1	109.5320	0.000	1	109.7813	0.048	3	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[4]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]H)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[4]C[4]2H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]H)(CCHH){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[4]C[4]2H){1|C<3>,1|C<4>,5|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	110.0740	0.000	1	110.0740	0.000	1	110.0740	0.000	1	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	109.1450	0.000	1	109.1450	0.000	1	109.1450	0.000	1	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Co)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Co){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	109.2390	0.348	4	109.2390	0.121	4	108.6954	1.346	14	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Co)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Co){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	109.2545	0.056	2	109.2545	0.003	2	108.6954	1.346	14	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Co)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Co){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	106.7710	0.462	2	106.7710	0.214	2	108.6954	1.346	14	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Fe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]FeH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Fe){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]FeH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	109.2865	0.356	2	109.2865	0.127	2	108.6954	1.346	14	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Ni)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Ni){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	107.2530	0.318	2	107.2530	0.101	2	108.6954	1.346	14	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PRuCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]RuH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PRuCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]RuH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	109.8245	0.248	2	109.8245	0.062	2	108.6954	1.346	14	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PCuCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Cu)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PCuCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Cu){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|P<4>}	108.2670	0.000	1	108.2670	0.000	1	108.0050	0.057	7	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PNiCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Ni)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PNiCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Ni){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|P<4>}	107.8353	0.262	3	107.8353	0.069	3	108.0050	0.057	7	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PPdCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pd)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PPdCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pd){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|P<4>}	108.0635	0.156	2	108.0635	0.024	2	108.0050	0.057	7	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PPtCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pt)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(PPtCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pt){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|P<4>}	108.1350	0.000	1	108.1350	0.000	1	108.0050	0.057	7	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<4>}	108.7590	0.000	1	108.7590	0.000	1	109.0660	0.146	5	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CC[6a]HH)	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Se<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CC[6a]HH){1|Se<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H){1|C<3>,1|C<4>}	108.9810	0.000	1	108.9810	0.000	1	109.0660	0.146	5	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	109.7210	0.000	1	109.7210	0.000	1	109.0660	0.146	5	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	108.9345	0.141	2	108.9345	0.020	2	109.0660	0.146	5	108.8517	0.782	39	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-2:	N[5a](C[5a]C[5a]C)2(CH3)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C)2(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(CH3){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){1|C<3>,1|C<4>}	109.0230	0.315	3	109.0230	0.099	3	109.0230	0.099	3	109.0230	0.099	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C)2(CC[6a]HH){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<4>}	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C-4:	C[5a,6]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a,6]C)2(CC[6a]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(CC[6a]HN)	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C)(CCHH)	N[5a](C[5a]C[5a,6]C)2(CC[6a]HH){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(CC[6a]HN){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C)(CCHH){2|C<3>,2|C<4>}	109.3890	0.000	1	109.3890	0.000	1	109.3890	0.000	1	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CCHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|C<4>}	109.8140	0.000	1	109.8140	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CCHH){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	110.3992	2.881	4	110.3992	8.303	4	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	109.8340	0.000	1	109.8340	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CCHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	109.1590	0.000	1	109.1590	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CC[5a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CC[5a]HH){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	110.3450	0.000	1	110.3450	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CC[6a]HH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){2|C<4>}	109.3010	0.000	1	109.3010	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CC[6a]HH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CC[6a]HH){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	110.2460	0.000	1	110.2460	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(CH3){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	109.7750	0.000	1	109.7750	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(COOU)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(COOU){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|C<4>}	108.6610	0.000	1	108.6610	0.000	1	109.8943	2.608	12	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C[4]-4:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(C[4]C[4]2H)	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C)2(C[4]C[4]2H){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	109.5890	0.000	1	109.5890	0.000	1	109.5890	0.000	1	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(SCOO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS)	N[5a](C[5a]C[5a]C)2(SCOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS){1|C<3>,1|C<4>}	108.2370	0.000	1	108.2370	0.000	1	109.1373	0.647	3	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3)	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3){1|Br<1>,1|C<4>}	109.7840	0.000	1	109.7840	0.000	1	109.1373	0.647	3	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3)	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3){1|C<3>,1|C<4>}	109.3910	0.000	1	109.3910	0.000	1	109.1373	0.647	3	109.7131	1.968	17	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:2:2:	C[5a]-3:C[5a]-3:C-4:	C[3x6]-4:N[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]S)(CH3)	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]S)(CH3){3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]C)(N[5a]N[5a]){1|S<2>,3|C<4>,6|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<4>}	104.8030	0.000	1	104.8030	0.000	1	104.8030	0.000	1	104.8030	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	B[5a]-4:N[5a]-3:N-2:	N[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]B[5a]N)(C[5a]N[5a]H)(CCCH)	C[5a](B[5a]C[6a]2N[5a])(N[5a]C[5a]C)(NC)	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]H)(CCCH){1|C<4>,2|C<3>}	C[5a](B[5a]C[6a]2N[5a])(N[5a]C[5a]C)(NC){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(H){1|N<2>,2|C<3>}	111.5600	0.000	1	111.5600	0.000	1	111.5600	0.000	1	107.5655	7.294	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C-4:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](CC[5a]C[6a]O)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](CC[5a]C[6a]O)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.2280	0.779	2	106.2280	0.607	2	106.2340	0.304	3	107.5655	7.294	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C-4:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C[5a](CC[6a]2C[5])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C[5a](CC[6a]2C[5])(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	106.2460	0.000	1	106.2460	0.000	1	106.2340	0.304	3	107.5655	7.294	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	B[5a,6,6]-4:N[5a]-3:N-2:	N[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH)	C[5a](B[5a,6,6]C[6,6]2N[5a])(N[5a]C[5a]C)(NC[6a])	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C)	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	C[5a](B[5a,6,6]C[6,6]2N[5a])(N[5a]C[5a]C)(NC[6a]){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C){1|N<2>,2|C<3>,2|C<4>}	110.2830	0.000	1	110.2830	0.000	1	110.2830	0.000	1	110.8190	0.385	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	B[5a]-4:N[5a]-3:N-2:	N[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH)	C[5a](B[5a]N[5a]C[6]2)(N[5a]C[5a]C)(NC[6a])	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	C[5a](B[5a]N[5a]C[6]2)(N[5a]C[5a]C)(NC[6a]){1|H<1>,1|N<3>,5|C<4>}	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC){1|C<3>,1|C<4>,1|N<2>}	111.4990	0.000	1	111.4990	0.000	1	111.0870	0.339	2	110.8190	0.385	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	B[5a]-4:N[5a]-3:N-2:	N[5a]-3:N[5a]-3:N-3:	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH)	C[5a](B[5a]N[5a]C[6]2)(N[5a]C[5a]C)(NC[6a])	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	C[5a](B[5a]N[5a]C[6]2)(N[5a]C[5a]C)(NC[6a]){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH){1|N<2>,2|C<3>,2|C<4>}	110.6750	0.000	1	110.6750	0.000	1	111.0870	0.339	2	110.8190	0.385	3	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CH3)	C[5a](C[5]C[5]N[5]H)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CH3){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5]C[5]N[5]H)(N[5a]C[5a]C)(N[5a]C[5a]){7|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	107.2430	0.000	1	107.2430	0.000	1	107.2430	0.000	1	107.2430	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	109.1590	0.047	2	109.1590	0.002	2	108.8385	0.142	4	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	108.5180	0.107	2	108.5180	0.012	2	108.8385	0.142	4	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	C[5a](C[5]C[3x5,6]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[3x5,6]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	108.7160	0.000	1	108.7160	0.000	1	108.7755	0.147	8	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	C[5a](C[5]N[5,5]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]N[5,5]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){3|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	109.0580	0.000	1	109.0580	0.000	1	108.7755	0.147	8	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(N[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	108.7070	0.000	1	108.7070	0.000	1	108.7755	0.147	8	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|S<4>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	108.6947	0.544	4	108.6947	0.296	4	108.7755	0.147	8	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	108.9440	0.000	1	108.9440	0.000	1	108.7755	0.147	8	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-4:	P[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H)(NPdCC)	C[5a](P[5]C[5]2Pd)(C[5a]C[5a]H)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H)	N[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H)(NPdCC){2|C<3>,2|H<1>}	C[5a](P[5]C[5]2Pd)(C[5a]C[5a]H)(N[5a]C[5a]N){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H){1|H<1>,1|P<4>}	109.7990	0.000	2	109.7990	0.000	2	109.7990	0.000	2	108.9397	0.245	14	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(CH3)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	108.0520	0.267	8	108.0520	0.071	8	108.0520	0.071	8	108.1521	0.153	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	4:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(CH3)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(CH3){1|Fe<10>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<4>,1|H<1>}	108.9530	0.000	1	108.9530	0.000	1	108.9530	0.000	1	108.1521	0.153	9	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:2:1:	3:3:1:	B-4:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](BN[5a]2N[5])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H)	N[5a](BN[5a]2N[5])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>}	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H){1|H<1>}	104.4710	0.250	3	104.4710	0.063	3	104.4710	0.063	3	104.5743	0.084	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:F-1:	N[5a](C[5]C[5,5]O[5]H)(C[5a]C[5a]F)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F)	N[5a](C[5]C[5,5]O[5]H)(C[5a]C[5a]F)(C[5a]N[5a]H){1|O<2>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F){1|C<4>,1|O<2>,2|H<1>}	104.8840	0.000	1	104.8840	0.000	1	104.8840	0.000	1	104.5743	0.084	4	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:N-2:	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]C)(NC)	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]N)(C[5a]N[5a]H){2|H<1>,3|C<4>}	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]C)(NC){1|C<4>,1|O<2>,2|H<1>}	106.7785	0.309	2	106.7785	0.095	2	106.7785	0.095	2	106.7785	0.095	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	B-4:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](BN[5a]2N[5])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H)	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H)	N[5a](BN[5a]2N[5])(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|H<1>}	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H){2|H<1>}	104.7190	0.474	9	104.7190	0.224	9	104.7190	0.224	9	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](CC[3x4,3x6]HH)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](CC[3x4,3x6]HH)(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	106.7825	0.250	2	106.7825	0.062	2	106.9887	0.159	3	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	107.4010	0.000	1	107.4010	0.000	1	106.9887	0.159	3	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[3,5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[3,5]C[3,5]C[5,6]O[3])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[3,5]C[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[3,5]C[5a])(N[5a]C[5a])(H)	N[5a](C[3,5]C[3,5]C[5,6]O[3])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>,4|C<4>}	C[5a](N[5a]C[3,5]C[5a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](N[5a]C[3,5]C[5a])(N[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	106.4490	0.000	1	106.4490	0.000	1	106.4490	0.000	1	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[3]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[3]C[3]N[3]C)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a])(H)	N[5a](C[3]C[3]N[3]C)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a])(H){1|N<2>,2|C<3>,2|H<1>}	106.9040	0.000	1	106.9040	0.000	1	106.9040	0.000	1	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,2|O<2>,4|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	106.1395	0.464	4	106.1395	0.216	4	106.1595	0.137	6	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>,3|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|Fe<10>,2|C<4>,2|H<1>}	106.0680	0.000	1	106.0680	0.000	1	106.1595	0.137	6	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>,3|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	106.3310	0.000	1	106.3310	0.000	1	106.1595	0.137	6	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[6,6]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6,6]C[3x6]2C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H)	N[5a](C[6,6]C[3x6]2C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,3|H<1>,4|C<4>}	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>}	105.7730	0.000	1	105.7730	0.000	1	106.0117	0.102	3	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[6,6]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H)	N[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	106.1310	0.345	2	106.1310	0.119	2	106.0117	0.102	3	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:2:1:	C[6]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){1|C<3>,1|O<2>,3|H<1>}	106.9380	0.317	2	106.9380	0.100	2	106.9380	0.100	2	105.8263	0.958	25	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	C[5,6]-4:C[5a]-3:C[5a]-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O)	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2{1|C<3>,2|H<1>,5|C<4>}	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	110.6925	0.180	2	110.6925	0.033	2	110.6925	0.033	2	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5]C[5,6a]C[5]2)(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5]C[5,6a]C[5]2)(C[5a]C[5a]H)2{1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	107.4725	0.094	2	107.4725	0.009	2	108.0832	0.324	5	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	108.6600	0.000	1	108.6600	0.000	1	108.0832	0.324	5	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5]C[5,6a]C[5]S)(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5]C[5,6a]C[5]S)(C[5a]C[5a]H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>,2|H<1>}	108.4055	0.032	2	108.4055	0.001	2	108.0832	0.324	5	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	C[6]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[6]C[6]2Re)(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	N[5a](C[6]C[6]2Re)(C[5a]C[5a]H)2{2|C<4>,4|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|Re<12>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|Re<12>,2|C<4>,2|H<1>}	108.3080	0.000	1	108.3080	0.000	1	108.3080	0.000	1	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	Ge[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](Ge[5]N[5]2O)(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	N[5a](Ge[5]N[5]2O)(C[5a]C[5a]H)2{2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|O<2>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|O<2>,2|H<1>,2|N<3>}	108.4800	0.000	1	108.4800	0.000	1	107.8230	0.325	3	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	Ge[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](Ge[5]N[5]2S)(C[5a]C[5a]H)2	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	N[5a](Ge[5]N[5]2S)(C[5a]C[5a]H)2{2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|S<1>,2|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|S<1>,2|H<1>,2|N<3>}	107.4945	0.049	2	107.4945	0.002	2	107.8230	0.325	3	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:1:	P-4:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](PN[5a]N[5]Rh)(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](PN[5a]N[5]Rh)(C[5a]C[5a]H)2{2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.8405	0.254	2	107.8405	0.064	2	107.8405	0.064	2	108.4045	1.224	13	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:1:	3:3:4:	Si[4]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	N[5a](Si[4]N[4]2Pd)(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	N[5a](Si[4]N[4]2Pd)(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|Pd<4>,1|C<4>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){1|Pd<4>,2|H<1>,2|N<3>}	106.3070	0.000	1	106.3070	0.000	1	106.3070	0.000	1	106.3070	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:3:	3:2:1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	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](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	106.1900	0.000	1	106.1900	0.000	1	106.1900	0.000	1	106.1900	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:3:	3:3:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|N<3>,3|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	109.5310	0.000	1	109.5310	0.000	1	109.5310	0.000	1	109.5310	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:3:	3:3:2:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5]C[6a]C[5]N[5])(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5]C[6a]C[5]N[5])(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,9|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,7|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|H<1>,6|C<3>}	106.2180	0.000	1	106.0060	0.090	2	106.0060	0.090	2	106.0060	0.090	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:3:	3:3:2:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5]C[6a]C[5]N[5])(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5]C[6a]C[5]N[5])(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,9|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2){1|N<2>,2|H<1>,7|C<3>}	C[5a](N[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|H<1>,6|C<3>}	105.7940	0.000	1	106.0060	0.090	2	106.0060	0.090	2	106.0060	0.090	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:4:	3:3:1:	C[5]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	N[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]C)(C[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	108.1890	0.000	1	108.1890	0.000	1	108.1890	0.000	1	108.1890	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:4:	3:3:3:	C[5,6]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	109.0180	0.000	1	108.7685	0.125	2	108.7685	0.125	2	108.7685	0.125	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	4:3:3:	3:3:4:	3:3:3:	C[5,6]-4:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	108.5190	0.000	1	108.7685	0.125	2	108.7685	0.125	2	108.7685	0.125	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	5:3:3:	3:3:1:	3:2:1:	P[5]-5:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a](P[5]N[5]O[5]OO)(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]P[5])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]P[5])(N[5a]C[5a])(H)	N[5a](P[5]N[5]O[5]OO)(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]P[5])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,3|O<2>}	C[5a](N[5a]C[5a]P[5])(N[5a]C[5a])(H){1|N<3>,2|H<1>,3|O<2>}	104.2245	0.220	2	104.2245	0.048	2	104.2245	0.048	2	104.2245	0.048	2	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP2_SP2_SP2	N[5a]	C[5a]	C[5a]	5:3:3:	3:3:1:	3:3:1:	Ge[4,5]-5:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	N[5a](Ge[4,5]N[5]2O[4]2)(C[5a]C[5a]H)2	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H)	N[5a](Ge[4,5]N[5]2O[4]2)(C[5a]C[5a]H)2{1|Ge<5>,2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>,2|O<2>}	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>,2|O<2>}	106.6100	0.000	1	106.6100	0.000	1	106.6100	0.000	1	106.6100	0.000	1	108.7629	5.136	5077	108.3636	4.198	16179
813	727	727	5:SP3_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]O[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]O[5]CC)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]O[5]O){1|H<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]O[5]CC){1|O<1>,2|C<3>}	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	107.1605	2.466	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5,5a]	C[5a,6a]	C[5,5a]	4:3:3:	3:3:3:	3:2:2:	C[5,6]-4:C[5a,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])	C[5a,6a](N[5,5a]C[5,5a]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6])	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5]){1|C<4>,2|H<1>,5|C<3>}	C[5a,6a](N[5,5a]C[5,5a]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	106.0500	0.000	1	106.0500	0.000	1	106.0500	0.000	1	106.0500	0.000	1	107.1605	2.466	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,5a]	C[5a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)(NNiH){1|C<2>,1|N<3>,4|C<3>}	108.6910	0.000	1	108.6910	0.000	1	108.6910	0.000	1	108.6910	0.000	1	108.6910	0.000	1	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,5a]	C[5a]	C[5a,5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a]-3:C-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	5:3:3:	3:3:2:	3:3:2:	In[4x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Fe<8>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Fe<8>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	108.9147	0.049	3	108.9147	0.002	3	108.9147	0.002	3	108.9147	0.002	3	108.9147	0.002	3	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:C[6]-4:	C[6,6,6a]-3:C[5a,6a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[6,6,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]CC)	C[5a,6,6a](C[6,6,6a]C[6,6a]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[6,6,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]CC){2|C<4>,2|H<1>,4|C<3>}	C[5a,6,6a](C[6,6,6a]C[6,6a]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6a]C[6]){1|O<2>,2|H<1>,3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]C[6])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	105.5510	0.000	1	105.5510	0.000	1	105.5510	0.000	1	106.3775	1.366	2	106.3775	1.366	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6,6a]-3:C[5a,6a]-3:S[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(N[5a,6]C[5a,6a]S[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]S[6])(C[6a]C[6a]H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO){1|H<1>,2|N<2>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(N[5a,6]C[5a,6a]S[6]){1|H<1>,2|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]S[6])(C[6a]C[6a]H){2|H<1>,2|O<1>,4|C<3>}	107.2040	0.000	1	107.2040	0.000	1	107.2040	0.000	1	106.3775	1.366	2	106.3775	1.366	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:3:3:	3:3:3:	3:2:3:	C[5a,6,6a]-3:C[6,6a]-3:C[5a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6,6a]-3:	N[5a,6]-3:N[5a]-2:C[6a]-3:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6,6a](N[5a,6]C[6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6,6a](N[5a,6]C[6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6]){2|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	105.0800	0.000	1	105.0800	0.000	1	105.0800	0.000	1	105.0800	0.000	1	106.4855	3.951	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6,6a]	C[5a]	3:4:3:	3:3:3:	3:3:1:	C[5a,6,6a]-3:C[5,6]-4:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6,6a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6a]C[5]O[6])(C[5a]C[5a]H)	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5,6]C[5a])(C[6,6a]C[6a]C[6])	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6a]C[5]O[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5a,6,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5,6]C[5a])(C[6,6a]C[6a]C[6]){1|O<1>,1|O<2>,3|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	107.8910	0.000	1	107.8910	0.000	1	107.8910	0.000	1	107.8910	0.000	1	106.4855	3.951	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O){3|C<4>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]C){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	108.4260	0.000	1	108.4260	0.000	1	108.4260	0.000	1	108.4260	0.000	1	108.4260	0.000	1	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]O)(C[5a]C[5a]C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]O)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	109.1477	1.777	3	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	3:4:3:	3:3:3:	3:3:3:	C[5a,6]-3:P[6]-4:C[5a]-3:	C[6]-3:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	N[5a,6](C[5a,6]C[5a]C[6])(P[6]N[5a,6]OO)(C[5a]C[5a]2)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]P[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]P[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(P[6]N[5a,6]OO)(C[5a]C[5a]2){1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]P[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	C[5a](N[5a,6]C[5a,6]P[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,2|O<1>,3|C<3>,3|H<1>}	108.7000	0.000	1	108.7000	0.000	1	108.7000	0.000	1	108.7000	0.000	1	109.1477	1.777	3	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6]	C[5a,6]	C[5a]	4:3:3:	4:3:3:	3:3:1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H)	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	108.0960	0.000	1	108.0960	0.000	1	108.0960	0.000	1	108.0960	0.000	1	109.1477	1.777	3	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6a,6a]	C[5a,6a,6a]	C[5a,6a]	4:3:3:	4:3:3:	3:3:3:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a,6a]-3:	B[3x6a]-4:N[5a,6a,6a]-3:C[5a]-3:	N[5a,6a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	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)	C[5a,6a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,3|N<3>,7|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>}	C[5a,6a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|B<4>,2|H<1>,2|N<3>,3|C<3>}	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:2:3:	C[6a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]N[5a]){1|H<1>,1|N<2>,6|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	105.2320	0.000	1	105.2320	0.000	1	105.2320	0.000	1	105.2320	0.000	1	106.4155	2.801	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]N)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[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[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]N){1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|H<1>,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>}	107.5990	0.000	1	107.5990	0.000	1	107.5990	0.000	1	107.5990	0.000	1	106.4155	2.801	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:S-4:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|Si<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	105.6230	0.000	1	105.6230	0.000	1	105.6230	0.000	1	105.6230	0.000	1	105.6230	0.000	1	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[5a]N[5a]C){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	104.2610	0.000	1	104.2610	0.000	1	104.2610	0.000	1	104.2610	0.000	1	104.2610	0.000	1	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:2:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2	C[5a](N[5a]C[5a,5a]C)2(O)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2{2|C<2>,2|O<1>}	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	111.7773	0.558	3	111.7773	0.312	3	111.7773	0.312	3	111.7773	0.312	3	109.3068	12.515	5	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-2:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(NC)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3){1|C<3>,1|H<1>,2|N<3>}	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>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(NC){1|C<3>,1|N<3>}	106.9540	0.000	1	106.9540	0.000	1	106.9540	0.000	1	105.6010	3.661	2	109.3068	12.515	5	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,5a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:C[6]-4:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N-2:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(C[6]C[6]2H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]N)	C[5a](N[5a]C[5a,5a]C[6])(C[5a]C[5a,5a]N)(NC[6])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(C[6]C[6]2H){1|C<3>,2|C<4>,3|N<3>,4|H<1>}	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>}	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>}	104.2480	0.000	1	104.2480	0.000	1	104.2480	0.000	1	105.6010	3.661	2	109.3068	12.515	5	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	107.5910	0.000	1	107.5910	0.000	1	107.5910	0.000	1	107.5910	0.000	1	106.8189	0.293	10	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6a]-3:C-3:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	106.8210	0.000	1	106.8210	0.000	1	106.8210	0.000	1	106.8210	0.000	1	106.8189	0.293	10	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.8840	0.000	1	106.8840	0.000	1	106.8840	0.000	1	106.8840	0.000	1	106.8189	0.293	10	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]N[6]){1|Ir<6>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.1370	0.000	1	107.1370	0.000	1	107.1370	0.000	1	107.1370	0.000	1	106.8189	0.293	10	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S){1|C<4>,1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.7130	0.000	1	106.7130	0.000	1	106.7130	0.000	1	106.7270	0.000	2	106.8189	0.293	10	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	3:4:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){2|C<4>,3|C<3>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	106.7410	0.000	1	106.7410	0.000	1	106.7410	0.000	1	106.7270	0.000	2	106.8189	0.293	10	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a,6a]	3:3:4:	4:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO)	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]C[5a,6a]O[6])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO){1|H<1>,1|O<2>,5|C<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]C[5a,6a]O[6])(N[5a]C[5a,6a]S){1|N<3>,1|O<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	106.5755	0.749	4	106.5755	0.561	4	106.5755	0.561	4	106.5755	0.561	4	106.8189	0.293	10	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:3:1:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-2:Br-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ir)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(Br)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H){1|Ir<6>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ir){1|Br<1>,1|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(Br){1|C<3>,1|N<3>}	104.9020	0.000	1	104.9020	0.000	1	104.9020	0.000	1	104.9020	0.000	1	104.9125	0.000	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6]	C[5a]	3:4:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|O<2>,2|N<3>,3|H<1>}	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	104.9230	0.000	1	104.9230	0.000	1	104.9230	0.000	1	104.9230	0.000	1	104.9125	0.000	2	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]C)	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CCHH){1|Se<2>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]C){1|Se<2>,1|C<4>,1|N<2>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H){1|H<1>,2|C<3>}	107.3925	0.084	2	107.3925	0.007	2	107.3925	0.007	2	106.9937	0.481	3	106.6886	0.415	5	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]S)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH){1|S<4>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]S){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]C){2|C<3>,3|H<1>}	106.1960	0.000	1	106.1960	0.000	1	106.1960	0.000	1	106.9937	0.481	3	106.6886	0.415	5	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[3x5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[3x5]HH){2|C<4>,4|C<3>}	106.2180	0.000	1	106.2180	0.000	1	106.2310	0.000	2	106.2310	0.000	2	106.6886	0.415	5	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CH){4|C<3>}	106.2440	0.000	1	106.2440	0.000	1	106.2310	0.000	2	106.2310	0.000	2	106.6886	0.415	5	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C){1|C<4>,1|N<2>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){2|C<3>,2|H<1>}	105.5580	0.615	2	105.5580	0.378	2	105.5580	0.378	2	105.5580	0.378	2	106.0244	1.693	7	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,5a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C){1|C<4>,1|N<2>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|H<1>,2|C<3>}	107.0555	0.327	2	107.0555	0.107	2	106.8713	0.150	4	106.2110	2.292	5	106.0244	1.693	7	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]C){1|C<4>,1|N<2>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|H<1>,2|C<3>}	106.6870	0.455	2	106.6870	0.207	2	106.8713	0.150	4	106.2110	2.292	5	106.0244	1.693	7	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){4|C<3>}	103.5700	0.000	1	103.5700	0.000	1	103.5700	0.000	1	106.2110	2.292	5	106.0244	1.693	7	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:C[4]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[4]C[4]N[4]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[4])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[4])(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(C[4]C[4]N[4]H){1|H<1>,1|N<3>,1|O<1>,3|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C[4])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|N<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[4])(C[6]C[6]O){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	106.8790	0.000	1	106.8790	0.000	1	106.8790	0.000	1	106.9107	0.283	3	106.4633	0.990	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O){2|C<3>,2|C<4>,3|H<1>}	106.3950	0.000	1	106.3950	0.000	1	106.9265	0.565	2	106.9107	0.283	3	106.4633	0.990	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]S[6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]S[6]H){1|C<4>,3|C<3>}	107.4580	0.000	1	107.4580	0.000	1	106.9265	0.565	2	106.9107	0.283	3	106.4633	0.990	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6]	3:3:4:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){2|C<3>,3|C<4>,4|H<1>}	105.1210	0.000	1	105.1210	0.000	1	105.1210	0.000	1	105.1210	0.000	1	106.4633	0.990	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.4650	0.000	1	107.4650	0.000	1	107.4650	0.000	1	107.8942	0.303	5	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	108.5150	0.000	1	108.5150	0.000	1	108.5150	0.000	1	107.8942	0.303	5	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	107.5720	0.000	1	107.5720	0.000	1	107.5720	0.000	1	107.8942	0.303	5	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	108.4750	0.000	1	108.4750	0.000	1	107.9595	0.531	2	107.8942	0.303	5	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:1:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	107.4440	0.000	1	107.4440	0.000	1	107.9595	0.531	2	107.8942	0.303	5	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]N){1|H<1>,4|C<3>}	106.7290	0.000	1	106.7290	0.000	1	107.4020	0.906	2	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.0750	0.000	1	108.0750	0.000	1	107.4020	0.906	2	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pt)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6]N[6]){1|Pt<4>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]Pt){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	106.1300	1.376	2	106.1300	1.893	2	106.1300	1.893	2	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){1|C<2>,1|N<3>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.4990	0.058	2	107.6880	0.077	7	107.6880	0.077	7	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|C<2>,2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.8710	0.000	1	107.6880	0.077	7	107.6880	0.077	7	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|H<1>,2|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.5220	0.000	1	107.6880	0.077	7	107.6880	0.077	7	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.5610	0.000	1	107.6880	0.077	7	107.6880	0.077	7	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.9320	0.434	2	107.6880	0.077	7	107.6880	0.077	7	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|H<1>,8|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	107.1520	0.000	1	107.1520	0.000	1	107.1520	0.000	1	107.3360	0.643	12	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]C){2|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.8310	0.000	1	107.8310	0.000	1	107.8310	0.000	1	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	107.5980	0.000	1	107.8510	0.066	4	107.6346	0.511	8	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.9353	0.237	3	107.8510	0.066	4	107.6346	0.511	8	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.2525	0.446	2	107.4183	1.001	4	107.6346	0.511	8	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|C<4>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.5840	0.140	2	107.4183	1.001	4	107.6346	0.511	8	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,6|C<3>}	107.6510	0.000	1	107.6510	0.000	1	107.6510	0.000	1	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CC[6a]HH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C){2|N<3>,5|C<3>}	107.2240	0.000	1	107.2240	0.000	1	107.5635	0.231	2	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CH3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)2(N[5a]C[5a,6a]C){1|S<2>,6|C<3>}	107.9030	0.000	1	107.9030	0.000	1	107.5635	0.231	2	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	107.9690	0.000	1	107.9690	0.000	1	108.2622	0.089	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|H<1>,4|C<3>}	108.3510	0.000	1	108.3510	0.000	1	108.2622	0.089	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[5,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[5,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[5,6a]H){1|Se<2>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[5,6a]H){1|Se<2>,1|H<1>,3|C<3>}	108.0880	0.000	1	108.0880	0.000	1	108.2622	0.089	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|Si<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]Si){1|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.6410	0.000	1	108.6410	0.000	1	108.2622	0.089	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	107.2820	0.000	1	107.2820	0.000	1	107.2820	0.000	1	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	104.7030	0.000	1	104.7030	0.000	1	104.8692	0.102	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.0050	0.000	1	104.9247	0.134	3	104.8692	0.102	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	104.5250	0.000	1	104.9247	0.134	3	104.8692	0.102	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.2440	0.000	1	104.9247	0.134	3	104.8692	0.102	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|C<4>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.6520	0.064	2	107.3023	0.223	4	107.3023	0.223	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.6570	0.000	1	107.3023	0.223	4	107.3023	0.223	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.2480	0.000	1	107.3023	0.223	4	107.3023	0.223	4	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C){2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	105.1790	0.000	1	105.1790	0.000	1	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){6|C<3>}	106.4850	0.000	1	106.4850	0.000	1	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C){2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	104.8730	0.000	1	104.8730	0.000	1	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.0000	0.000	1	107.3736	0.104	10	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.9660	0.000	1	107.3736	0.104	10	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.5148	0.299	6	107.3736	0.104	10	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.3405	0.243	2	107.3736	0.104	10	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O){2|H<1>,3|C<3>}	107.1300	0.000	1	107.1300	0.000	1	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|N<3>,5|C<3>}	105.0430	0.000	1	105.0430	0.000	1	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]N[6a]Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|Br<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]N[6a]Br){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	104.0830	0.000	1	104.0830	0.000	1	106.6581	1.395	16	107.0057	1.445	41	107.1506	1.230	58	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]HH){2|C<3>}	105.7190	0.000	1	105.7190	0.000	1	105.7190	0.000	1	105.7190	0.000	1	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:1:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	108.5630	0.000	1	108.5630	0.000	1	108.5630	0.000	1	108.5630	0.000	1	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	107.7185	0.134	2	107.7185	0.018	2	107.7185	0.018	2	107.8033	0.031	3	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5]B[5]C[5])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5]B[5]C[5])(C[5a]C[5a]H){3|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N[5])(C[6a]C[6a]H){1|B<4>,2|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H){1|B<4>,3|C<3>}	107.9730	0.000	1	107.9730	0.000	1	107.9730	0.000	1	107.8033	0.031	3	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.1530	0.000	1	107.1530	0.000	1	107.6755	0.249	4	107.7232	0.157	6	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.7350	0.000	1	107.7350	0.000	1	107.6755	0.249	4	107.7232	0.157	6	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,5|C<3>}	107.9070	0.602	2	107.9070	0.363	2	107.6755	0.249	4	107.7232	0.157	6	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO){2|C<3>,2|N<2>}	107.7460	0.000	1	107.7460	0.000	1	107.8185	0.011	2	107.7232	0.157	6	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	107.8910	0.000	1	107.8910	0.000	1	107.8185	0.011	2	107.7232	0.157	6	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	105.6400	0.000	1	105.6400	0.000	1	105.6400	0.000	1	105.6400	0.000	1	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[6a])(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[6a])(N[5a]C[5a]C){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	105.5820	0.000	1	105.5820	0.000	1	105.5820	0.000	1	105.5820	0.000	1	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	105.5150	0.000	1	105.5150	0.000	1	105.5150	0.000	1	105.4975	0.001	2	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-2:N-3:	N[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[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH){2|C<3>}	105.4800	0.000	1	105.4800	0.000	1	105.4800	0.000	1	105.4975	0.001	2	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	108.8435	0.112	2	108.8435	0.013	2	108.8435	0.013	2	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P){3|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	105.0405	0.902	2	105.0405	0.813	2	105.0405	0.813	2	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.4180	0.000	1	107.4180	0.000	1	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.5450	0.000	1	107.5450	0.000	1	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	108.1840	0.000	1	107.6355	0.258	6	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.3670	0.597	3	107.6355	0.258	6	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	107.7640	0.170	2	107.6355	0.258	6	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	107.3250	0.000	1	107.3250	0.000	1	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	107.7560	0.000	1	107.4665	0.168	2	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){1|H<1>,4|C<3>}	107.1770	0.000	1	107.4665	0.168	2	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	106.6620	0.000	1	107.1583	0.300	3	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,3|C<3>}	107.0670	0.000	1	107.1583	0.300	3	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|O<2>,2|C<3>,2|C<4>}	107.7460	0.000	1	107.1583	0.300	3	107.4649	0.196	14	107.3487	1.099	18	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC){2|C<3>}	105.9380	0.000	1	105.9380	0.000	1	105.9380	0.000	1	105.9380	0.000	1	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	107.5720	0.000	1	107.5720	0.000	1	107.8180	0.121	2	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|H<1>,1|O<2>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	108.0640	0.000	1	108.0640	0.000	1	107.8180	0.121	2	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]HH){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.3730	0.000	1	108.3730	0.000	1	108.3730	0.000	1	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3){1|C<2>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|C<2>,1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.8450	0.031	2	107.8280	1.387	4	107.8986	1.065	5	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3){1|C<4>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,1|H<1>,1|N<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.8110	0.148	2	107.8280	1.387	4	107.8986	1.065	5	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CH3){6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.1810	0.000	1	108.1810	0.000	1	107.8986	1.065	5	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[4]-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C[4]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(C[4]C[4]N[4]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[4])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(C[4]C[4]N[4]H){1|H<1>,1|N<2>,1|N<3>,3|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[4])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4]){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	106.7270	0.000	1	106.7270	0.000	1	106.7270	0.000	1	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	106.7640	0.000	1	106.7640	0.000	1	106.7640	0.000	1	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	106.3270	0.000	1	106.3270	0.000	1	106.4830	0.049	2	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S){1|H<1>,3|C<3>}	106.6390	0.000	1	106.6390	0.000	1	106.4830	0.049	2	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	106.8510	0.909	2	107.5102	0.652	5	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	107.9497	0.408	3	107.5102	0.652	5	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	107.0080	0.000	1	107.0080	0.000	1	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	106.4640	0.133	2	106.4640	0.018	2	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	107.5760	0.000	1	107.5760	0.000	1	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	107.7920	0.000	1	107.7920	0.000	1	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	106.2910	0.000	1	106.2910	0.000	1	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	108.0510	0.000	1	108.0510	0.000	1	107.2664	0.565	12	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.7670	0.000	1	107.3498	0.449	6	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.1420	0.000	1	107.3498	0.449	6	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	107.8070	0.000	1	107.3498	0.449	6	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	107.6500	0.000	1	107.3498	0.449	6	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	107.3665	0.561	2	107.3498	0.449	6	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,6|C<3>}	107.8000	0.000	1	107.8000	0.000	1	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.4605	0.856	2	106.4605	0.733	2	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|N<3>,2|C<3>,2|H<1>}	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>}	106.6930	0.317	2	106.6930	0.100	2	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.8380	0.577	2	106.8380	0.333	2	107.0678	0.463	13	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO){2|C<3>}	105.7520	0.000	1	105.7520	0.000	1	105.7520	0.000	1	107.2313	0.664	38	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:P-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Rh)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Rh)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2Rh){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Rh){2|C<3>}	106.2900	0.000	2	106.2900	0.000	2	106.2900	0.000	2	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	107.4890	0.000	1	107.4890	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	108.1780	0.000	1	108.1780	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	106.4270	0.000	1	106.4270	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	107.2580	0.000	1	107.2580	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CClHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CClHH){2|C<3>}	107.4560	0.000	1	107.4560	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	107.8540	0.000	1	107.7112	0.215	5	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	107.4220	0.549	2	107.7112	0.215	5	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	107.9290	0.525	2	107.7112	0.215	5	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	107.2430	0.000	1	107.7760	0.568	2	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	108.3090	0.000	1	107.7760	0.568	2	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CFHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CFHH){4|C<3>}	107.4270	0.000	1	107.4270	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS){2|C<3>}	106.9850	0.000	1	106.9850	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	107.6650	0.000	1	107.6650	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	107.2300	0.000	1	107.2300	0.000	1	107.5139	0.256	16	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a,6a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H){1|C<4>,3|H<1>,4|C<3>}	107.7510	0.000	1	107.7510	0.000	1	107.7510	0.000	1	107.3976	0.369	19	107.2506	0.788	91	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(C[6a]C[6a]2){2|B<3>,2|H<1>,6|C<3>}	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	109.6060	0.000	1	109.6060	0.000	1	109.6060	0.000	1	109.6060	0.000	1	107.5267	2.234	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2){1|N<3>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	107.3830	0.000	1	107.3830	0.000	1	107.3830	0.000	1	106.8337	0.468	3	107.5267	2.234	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6a]-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]N[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]N[6a]H)(N[5a]C[5a]S){2|C<3>,2|C<4>}	106.0670	0.000	1	106.0670	0.000	1	106.0670	0.000	1	106.8337	0.468	3	107.5267	2.234	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	107.0510	0.000	1	107.0510	0.000	1	107.0510	0.000	1	106.8337	0.468	3	107.5267	2.234	4	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC){1|H<1>,1|N<2>,2|C<3>}	111.5680	0.000	1	111.5680	0.000	1	111.5680	0.000	1	111.5680	0.000	1	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	109.6225	0.091	4	109.6225	0.008	4	109.6225	0.008	4	110.0684	0.285	16	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	110.4575	0.163	2	110.4575	0.027	2	110.6507	0.125	3	110.0684	0.285	16	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	111.0370	0.000	1	111.0370	0.000	1	110.6507	0.125	3	110.0684	0.285	16	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	110.1943	0.532	7	110.1943	0.283	7	110.1943	0.283	7	110.0684	0.285	16	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	110.0684	0.285	16	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	109.7600	0.000	1	109.7600	0.000	1	109.7600	0.000	1	110.0684	0.285	16	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:1:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	109.4040	0.000	1	109.4040	0.000	1	109.4040	0.000	1	109.4040	0.000	1	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:2:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-2:	C[6]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(CC[6a])	C[5a](C[6]C[6,6]C[6])(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(CC[6a]){2|C<2>,3|C<3>}	C[5a](C[6]C[6,6]C[6])(N[5a]C[5a]C)(N[5a]C[5a]){1|P<3>,2|C<2>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]2){1|C<3>,4|C<2>}	105.0390	0.000	1	105.0390	0.000	1	105.0390	0.000	1	105.0390	0.000	1	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|N<3>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|N<3>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,3|C<3>}	107.6570	0.000	1	107.6570	0.000	1	107.6570	0.000	1	107.6570	0.000	1	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:N[5]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C)2(N[5]C[5]2)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(CH3)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(CH3)	N[5a](C[5a]C[5a]C)2(N[5]C[5]2){1|H<1>,2|C<3>,4|C<4>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(CH3){1|C<3>,3|C<4>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(CH3){1|C<3>,3|C<4>}	109.8090	0.000	1	109.8090	0.000	1	109.8090	0.000	1	109.8090	0.000	1	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Pd)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Pd){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.3420	0.000	1	107.3420	0.000	1	107.2720	0.010	2	108.4128	1.768	5	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(PN[5a]2Rh)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	N[5a](C[5a]C[5a]H)2(PN[5a]2Rh){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	107.2020	0.000	1	107.2020	0.000	1	107.2720	0.010	2	108.4128	1.768	5	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	109.8390	0.256	2	109.8390	0.066	2	109.8390	0.066	2	108.4128	1.768	5	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C[3])(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C[3])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>,2|C<4>}	107.8420	0.000	1	107.8420	0.000	1	107.8420	0.000	1	108.4128	1.768	5	109.4360	1.995	27	107.4563	2.138	233
813	727	727	5:SP3_SP2_SP2	N[5a]	C[5a]	C[5a]	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:C[6]-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){2|C<3>,3|C<4>,4|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	108.1360	0.000	1	108.1360	0.000	1	108.1360	0.000	1	108.1360	0.000	1	109.4360	1.995	27	107.4563	2.138	233
813	727	727	6:SP2_SP2_SP2	N[5,5a,6a]	C[5a,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a,6a]-3:C[6a]-3:O[5]-2:	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5])	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(O[5]C[5])	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5]){2|H<1>,4|C<3>}	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(O[5]C[5]){1|H<1>,4|C<3>}	129.9780	0.000	1	129.9780	0.000	1	129.9780	0.000	1	129.9780	0.000	1	130.1080	0.034	2	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5,5a,6a]	C[5a,6a]	C[5,6a]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	N[5,5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5,5a,6a]-3:C[5,6]-4:C[6a]-3:	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a])	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[5,6]C[5]C[6]2)(C[6a]C[6a]H)	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a]){2|H<1>,6|C<3>}	C[5a,6a](N[5,5a,6a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[5,6]C[5]C[6]2)(C[6a]C[6a]H){3|H<1>,6|C<3>}	130.2380	0.000	1	130.2380	0.000	1	130.2380	0.000	1	130.2380	0.000	1	130.1080	0.034	2	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5,6a]	C[5,6a]	C[5,6a]	3:3:3:	3:3:4:	3:3:2:	C[5,6a]-3:C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[5,6a]-3:C[5]-4:	N[5,6a]-3:C[6a]-3:O[5]-2:	N[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]O[5])(C[5]C[5]H)	C[5,6a](N[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]C[5]HH)	C[5,6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O[5]C[5])	N[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]O[5])(C[5]C[5]H){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](N[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]C[5])(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5,6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5,6a]	C[5a,6a]	C[5,6a,6a]	3:3:4:	3:3:3:	3:3:3:	C[5,6a,6a]-3:C[5a,6a]-3:C[5]-4:	C[5a,6a]-3:N[5,6a]-3:C[5a]-3:	N[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	N[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[5a])(C[5]C[5]HH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5,6a]C[5,6a,6a]C[5])(C[5a]C[5a,6a]C)	C[5,6a,6a](N[5,6a]C[5a,6a]C[5])(C[5,6a]C[6a]C[5])(C[6a,6a]C[6a]2)	N[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[5a])(C[5]C[5]HH){1|C<2>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5,6a]C[5,6a,6a]C[5])(C[5a]C[5a,6a]C){1|C<4>,2|H<1>,5|C<3>}	C[5,6a,6a](N[5,6a]C[5a,6a]C[5])(C[5,6a]C[6a]C[5])(C[6a,6a]C[6a]2){4|C<3>,6|H<1>}	120.5960	0.000	1	120.5960	0.000	1	120.5960	0.000	1	120.5960	0.000	1	120.5960	0.000	1	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6]-3:N[5a]-2:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a]C[6]){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H){1|H<1>,4|C<3>}	129.6700	0.000	1	129.6700	0.000	1	129.6700	0.000	1	130.8980	1.134	3	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:N[5a]-2:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]C)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]C){1|H<1>,1|N<2>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H){1|H<1>,4|C<3>}	131.5630	0.000	1	131.5630	0.000	1	131.5120	0.005	2	130.8980	1.134	3	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:2:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:N[5a]-2:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])(C[5a,6]N[5a]C[6])(C[5a,5a]C[5a]2){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|H<1>,1|N<2>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(N[5a]C[5a])(C[6]C[6]H){1|H<1>,4|C<3>}	131.4610	0.000	1	131.4610	0.000	1	131.5120	0.005	2	130.8980	1.134	3	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]B)(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){1|B<3>,3|C<3>,3|H<1>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]B)(C[6]C[6]H){2|H<1>,3|C<3>}	130.5350	0.000	1	130.5350	0.000	1	129.8382	0.994	9	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6])(C[6]C[6]H){1|H<1>,1|N<3>,5|C<3>}	129.2720	0.993	2	129.2720	0.986	2	129.8382	0.994	9	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|H<1>,6|C<3>}	129.1140	0.342	3	129.2492	0.151	4	129.8382	0.994	9	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	129.6550	0.000	1	129.2492	0.151	4	129.8382	0.994	9	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(C[6]C[6]H){1|H<1>,5|C<3>}	131.0090	0.000	1	131.0090	0.000	1	129.8382	0.994	9	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]N[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|C<3>,3|H<1>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H){1|H<1>,3|C<3>}	131.4590	0.000	1	131.4590	0.000	1	129.8382	0.994	9	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]2)(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){2|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]2)(C[6]C[6]H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	130.1110	0.000	1	130.1110	0.000	1	130.1540	0.005	3	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a,6a]-3:C[6]-3:	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H)	N[5a,5a,6](C[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6a]C[6])(C[5a,6]C[5a]C[6]){3|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|N<2>,2|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]H){2|H<1>,5|C<3>}	130.1755	0.080	2	130.1755	0.006	2	130.1540	0.005	3	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2){3|C<3>,4|H<1>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H){2|H<1>,3|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,4|C<3>}	130.9160	0.000	1	131.6150	0.977	2	131.6150	0.977	2	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[5a,5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H)	N[5a,5a,6](C[5a,6]C[5a]C[6])2(C[5a,5a]C[5a]2){3|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,4|C<3>}	132.3140	0.000	1	131.6150	0.977	2	131.6150	0.977	2	130.1597	1.085	14	130.2900	1.107	17	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	N[5a,5a,6a]-3:C[5a,6a]-3:C[6a]-3:	N[5a,5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,5a,6a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	N[5a,5a,6a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a]){3|C<3>,3|H<1>}	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	131.5980	0.000	1	131.5980	0.000	1	131.5980	0.000	1	131.5980	0.000	1	131.5980	0.000	1	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6,6]	C[5a,6,6]	3:3:4:	3:3:4:	3:3:4:	C[5a,6,6]-3:C[5a,6,6]-3:C[5,6,6]-4:	C[5a,6,6]-3:N[5a,6,6]-3:C[5,6,6]-4:	C[5a,6,6]-3:N[5a,6,6]-3:C[5,6,6]-4:	N[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])2(C[5,6,6]C[5,6,6a]2Br)	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(N[5a,6,6]C[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O)	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(N[5a,6,6]C[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O)	N[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])2(C[5,6,6]C[5,6,6a]2Br){2|C<4>,2|O<2>,6|C<3>}	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(N[5a,6,6]C[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O){1|Br<1>,1|O<2>,2|C<4>,6|C<3>}	C[5a,6,6](C[5a,6,6]C[5a,6,6]C[5,6,6])(N[5a,6,6]C[5a,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]2O){1|Br<1>,1|O<2>,2|C<4>,6|C<3>}	107.9190	0.000	1	107.9190	0.000	1	107.9190	0.000	1	107.9190	0.000	1	107.9190	0.000	1	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	113.6700	0.000	1	113.8155	0.042	2	113.7633	0.942	11	113.7633	0.942	11	113.1757	5.000	12	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.9610	0.000	1	113.8155	0.042	2	113.7633	0.942	11	113.7633	0.942	11	113.1757	5.000	12	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.3163	0.547	6	113.4383	0.353	7	113.7633	0.942	11	113.7633	0.942	11	113.1757	5.000	12	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	114.1700	0.000	1	113.4383	0.353	7	113.7633	0.942	11	113.7633	0.942	11	113.1757	5.000	12	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F){6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	113.4060	0.000	1	113.4060	0.000	1	113.7633	0.942	11	113.7633	0.942	11	113.1757	5.000	12	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	3:3:4:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){2|N<2>,4|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6]){1|O<2>,2|C<3>,2|N<2>,2|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6]){1|O<2>,2|C<3>,2|N<2>,2|N<3>}	116.2910	0.000	1	116.2910	0.000	1	113.7633	0.942	11	113.7633	0.942	11	113.1757	5.000	12	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	C[5a,6]	6:3:3:	3:3:2:	3:3:2:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	106.7120	0.000	1	106.7120	0.000	1	106.7120	0.000	1	106.7120	0.000	1	113.1757	5.000	12	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:2:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a,6]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a]C[6])(N[5a]N[5a])	C[5a,6](N[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a]C[6])(N[5a]O[5a])	C[5a,6](N[5a,6]C[5a,6]N[5a])(N[5a]N[5a])(C[6]C[6]N)	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a]C[6])(N[5a]N[5a]){1|C<3>,1|O<2>,2|N<3>}	C[5a,6](N[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a]C[6])(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<1>,2|N<2>}	C[5a,6](N[5a,6]C[5a,6]N[5a])(N[5a]N[5a])(C[6]C[6]N){1|C<3>,1|N<2>,1|N<3>}	122.4280	0.000	1	122.4280	0.000	1	122.4280	0.000	1	122.4280	0.000	1	122.5516	0.840	16	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:2:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a,6]-3:N[5a]-2:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[6,6a]C[5a])(N[5a]N[5a])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(C[5a]C[6a]N[5a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(N[5a,6]C[5a,6]N[5a])(N[5a]N[5a])	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[6,6a]C[5a])(N[5a]N[5a]){1|N<2>,1|N<3>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,5|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(N[5a,6]C[5a,6]N[5a])(N[5a]N[5a]){1|N<2>,4|C<3>}	121.4330	0.000	1	121.4330	0.000	1	121.4330	0.000	1	121.4330	0.000	1	122.5516	0.840	16	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:N[5,6]-3:N[5a]-2:	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a])	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	121.6310	0.000	1	121.6310	0.000	1	121.6310	0.000	1	122.6403	0.864	14	122.5516	0.840	16	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a])	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	121.2150	0.277	3	121.2150	0.077	3	122.7179	0.844	13	122.6403	0.864	14	122.5516	0.840	16	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	122.9730	0.338	4	123.1688	0.130	10	122.7179	0.844	13	122.6403	0.864	14	122.5516	0.840	16	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	123.2993	0.337	6	123.1688	0.130	10	122.7179	0.844	13	122.6403	0.864	14	122.5516	0.840	16	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5,6a]	C[5a,6a]	3:3:2:	3:3:4:	3:3:2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5,6a]-3:C[5]-4:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a])	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,3|C<4>}	120.4980	0.000	1	120.3714	0.024	5	120.3526	0.147	7	120.6214	0.704	8	120.6214	0.704	8	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5,6a]	C[5a,6a]	3:3:2:	3:3:4:	3:3:2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5,6a]-3:C[5]-4:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a])	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|C<4>}	120.4093	0.095	3	120.3714	0.024	5	120.3526	0.147	7	120.6214	0.704	8	120.6214	0.704	8	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5,6a]	C[5a,6a]	3:3:2:	3:3:4:	3:3:2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5,6a]-3:C[5]-4:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a])	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH){1|N<2>,2|C<3>,5|H<1>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	120.1310	0.000	1	120.3714	0.024	5	120.3526	0.147	7	120.6214	0.704	8	120.6214	0.704	8	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5,6a]	C[5a,6a]	3:3:2:	3:3:4:	3:3:2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5,6a]-3:C[5]-4:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a])	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]S)(N[6a]C[6a])	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]){1|C<3>,1|N<3>,1|S<4>,2|C<4>,2|H<1>}	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	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>}	120.3055	0.883	2	120.3055	0.780	2	120.3526	0.147	7	120.6214	0.704	8	120.6214	0.704	8	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5,6a]	C[5a,6a]	3:3:2:	3:3:4:	3:3:2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5,6a]-3:C[5]-4:	N[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HO)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6a](N[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HO){1|C<3>,1|C<4>,2|N<2>,4|H<1>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,2|C<4>}	122.5030	0.000	1	122.5030	0.000	1	122.5030	0.000	1	120.6214	0.704	8	120.6214	0.704	8	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	119.8580	0.037	2	119.8580	0.001	2	119.8580	0.001	2	120.1973	0.346	3	121.4935	2.532	24	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<4>,3|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>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|H<1>,5|C<3>}	120.8760	0.000	1	120.8760	0.000	1	120.8760	0.000	1	120.1973	0.346	3	121.4935	2.532	24	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|N<2>}	121.0690	0.000	1	121.0690	0.000	1	121.0690	0.000	1	122.3694	0.477	16	121.4935	2.532	24	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	122.6773	0.159	12	122.6773	0.025	12	122.4561	0.382	15	122.3694	0.477	16	121.4935	2.532	24	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a]){1|N<2>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a]){1|N<3>,2|C<3>,3|N<2>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a]){1|N<3>,2|C<3>,3|N<2>}	121.5710	1.034	3	121.5710	1.070	3	122.4561	0.382	15	122.3694	0.477	16	121.4935	2.532	24	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a])	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|S<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a]){3|C<3>,3|H<1>}	118.7890	0.000	1	118.7890	0.000	1	118.7890	0.000	1	118.7890	0.000	1	121.4935	2.532	24	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C){3|H<1>,4|C<3>}	121.3655	0.074	2	121.3655	0.006	2	121.3655	0.006	2	119.6385	3.997	4	121.4935	2.532	24	122.3333	32.967	83
813	727	727	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	C[5a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(C[5a]N[5a]C){1|Ni<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H){1|S<2>,2|H<1>,3|C<3>}	117.9115	0.235	2	117.9115	0.055	2	117.9115	0.055	2	119.6385	3.997	4	121.4935	2.532	24	122.3333	32.967	83