727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:2:	C[5,5a]-3:N[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-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[5a](C[5,5a]C[5,5a]N[5,5a])(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a])	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>}	N[5a](C[5,5a]C[5,5a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a]){1|H<1>,5|C<3>}	140.9440	0.000	1	140.9440	0.000	1	140.9440	0.000	1	140.9440	0.000	1	140.5640	0.289	2	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:N[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5,5a](C[5,5a]C[5,5a]C[5a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a])	N[5a](C[5,5a]C[5,5a]N[5,5a])(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]S[5a])(C[5a]C[5a]H)	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>}	N[5a](C[5,5a]C[5,5a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]S[5a])(C[5a]C[5a]H){5|C<3>}	140.1840	0.000	1	140.1840	0.000	1	140.1840	0.000	1	140.1840	0.000	1	140.5640	0.289	2	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	C[5,6a]-3:C[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(N[5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]N[5])	C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(N[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]N[5]){1|N<2>,2|C<3>,2|C<4>}	C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|S<2>,2|C<3>,4|H<1>}	133.0550	0.000	1	133.0550	0.000	1	133.0550	0.000	1	137.8796	4.085	12	137.8796	4.085	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	C[5,6a]-3:C[5,5a]-3:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)	C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a]){1|C<4>,2|C<3>,4|H<1>}	N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H){2|C<3>,2|C<4>}	C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Br<1>,1|N<3>,2|C<3>,3|H<1>}	135.5830	0.000	1	135.5830	0.000	1	135.5830	0.000	1	137.8796	4.085	12	137.8796	4.085	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-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])	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a,6a]C[5a,6a]C[6a])	C[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](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>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	136.5660	0.000	1	136.5660	0.000	1	136.5660	0.000	1	137.8796	4.085	12	137.8796	4.085	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5]C[5a])(N[5a]C[5a])	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])	C[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)	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>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H){2|H<1>,2|N<2>,3|C<3>}	139.0690	0.000	1	139.0690	0.000	1	138.9866	0.668	8	137.8796	4.085	12	137.8796	4.085	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,6]C[5a])(N[5a]C[5a])	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])	C[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)	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>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	138.5408	0.490	5	138.5408	0.240	5	138.9866	0.668	8	137.8796	4.085	12	137.8796	4.085	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	C[5,6a]-3:N[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(N[5a]C[5a])	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)	C[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](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>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	140.0600	0.642	2	140.0600	0.412	2	138.9866	0.668	8	137.8796	4.085	12	137.8796	4.085	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	N[5,5a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,6a]-3:C[5,5a]-3:C[6a]-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])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,6a]N[5,5a])	C[5,6a](C[5,6a]C[6a,6a]C[5,6])(C[5,5a]N[5,5a]N[5a])(C[6a]C[6a]H)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,6a]N[5,5a]){1|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6])(C[5,5a]N[5,5a]N[5a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	137.4580	0.000	1	137.4580	0.000	1	137.4580	0.000	1	137.8796	4.085	12	137.8796	4.085	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,5a]-3:C[5a,6]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	N[5a,6,6]-3:C[5a,5a]-3:N[6]-2:	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a])	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,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a]){1|Ga<5>,1|C<3>,1|N<2>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a]){1|C<3>,1|N<2>,1|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>}	137.4263	0.601	16	137.4263	0.361	16	137.4263	0.361	16	137.4263	0.361	16	137.0228	1.511	19	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]C[5a])(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]C[5a]2)	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]C[5a]2){1|B<4>,1|N<3>,1|S<2>,3|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>}	134.0330	0.000	1	134.0330	0.000	1	135.3895	3.680	2	134.8710	2.647	3	137.0228	1.511	19	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a,6]-3:C[6]-3:	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]N[5a])(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C)	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C){1|B<4>,1|C<3>,1|N<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>}	136.7460	0.000	1	136.7460	0.000	1	135.3895	3.680	2	134.8710	2.647	3	137.0228	1.511	19	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	N[5a,5a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:N[5a,6]-3:C[6]-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])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,5a]C[5a,6])	C[5a,6](C[5a,5a]N[5a,5a]N[5a])(N[5a,6]C[6,6a]B[5a])(C[6]C[6]H)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,5a]C[5a,6]){1|B<4>,1|N<3>,4|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>}	133.8340	0.000	1	133.8340	0.000	1	133.8340	0.000	1	134.8710	2.647	3	137.0228	1.511	19	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]N[5a,6a]C[6a])	C[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[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>,1|N<3>,2|C<3>,2|H<1>}	141.7730	0.000	1	141.7730	0.000	1	141.7730	0.000	1	140.1472	49.468	6	140.1472	49.468	6	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a]){1|S<2>,4|C<3>}	C[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	131.1170	0.000	1	131.1170	0.000	1	131.2690	0.046	2	140.1472	49.468	6	140.1472	49.468	6	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C){1|S<2>,2|C<3>}	C[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	131.4210	0.000	1	131.4210	0.000	1	131.2690	0.046	2	140.1472	49.468	6	140.1472	49.468	6	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,5a,6]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	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](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])	C[5a,6a](C[5a,5a]N[5a,5a,6]N[5a])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	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>}	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a]){6|C<3>}	C[5a,6a](C[5a,5a]N[5a,5a,6]N[5a])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	145.5800	0.000	1	145.5800	0.000	1	145.7220	0.040	2	140.1472	49.468	6	140.1472	49.468	6	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,5a,6]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	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](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]H)	C[5a,6a](C[5a,5a]N[5a,5a,6]N[5a])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	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>}	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]H){4|C<3>}	C[5a,6a](C[5a,5a]N[5a,5a,6]N[5a])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	145.8640	0.000	1	145.8640	0.000	1	145.7220	0.040	2	140.1472	49.468	6	140.1472	49.468	6	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,5a,6a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	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](C[5a,5a]N[5a,5a,6a]C[5a,6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,5a]N[5a,5a,6a]N[5a])(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]){2|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a,6a]C[5a,6a])(C[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,5a]N[5a,5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|O<2>,4|C<3>}	145.1280	0.000	1	145.1280	0.000	1	145.1280	0.000	1	140.1472	49.468	6	140.1472	49.468	6	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	N[5a,5a]-3:N[5a]-2:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:S[5a]-2:C-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[5a]S[5a]C)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H){1|S<1>,2|C<3>}	133.7730	0.000	1	133.7730	0.000	1	133.7730	0.000	1	133.7730	0.000	1	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>,1|O<1>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a]){1|N<2>,1|O<1>,2|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>,1|N<3>}	148.4390	0.106	2	148.4390	0.011	2	148.4390	0.011	2	148.4390	0.011	2	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:N[5a]-3:N-2:	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]V)(NC[5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a]){1|N<2>,1|V<5>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]V)(NC[5a]){1|S<2>,2|N<2>}	137.6909	0.302	8	137.6909	0.091	8	137.6909	0.091	8	137.6909	0.091	8	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a]){1|H<1>,2|F<1>,4|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,1|N<3>}	135.0950	0.000	1	134.5620	0.568	2	134.5620	0.568	2	134.5620	0.568	2	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a]){1|H<1>,2|F<1>,4|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|N<2>,1|N<3>}	134.0290	0.000	1	134.5620	0.568	2	134.5620	0.568	2	134.5620	0.568	2	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:N-2:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(NC[3x6])	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H){1|N<2>,3|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(NC[3x6]){1|H<1>,4|C<3>}	139.2550	0.000	1	139.2550	0.000	1	139.2550	0.000	1	139.2550	0.000	1	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6]-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a,5a](C[5a,5a]N[5a,6]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]N[5a,6]C[6])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]N[5a,6]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6]){1|H<1>,5|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]N[5a,6]C[6]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	140.3240	0.000	1	140.3240	0.000	1	140.3240	0.000	1	141.2480	1.558	3	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]N[5a,6a]C[6a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6a]){1|H<1>,5|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	140.7520	0.000	1	140.7520	0.000	1	140.7520	0.000	1	141.2480	1.558	3	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[6a]-3:N[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a,6a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]C)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,4|C<3>}	142.6680	0.000	1	142.6680	0.000	1	142.6680	0.000	1	141.2480	1.558	3	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CH3)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a]){1|C<4>,2|F<1>,4|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|N<3>}	135.0245	0.240	2	135.0245	0.057	2	135.0245	0.057	2	135.0245	0.057	2	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:4:3:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C-4:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	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>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|C<4>,2|N<2>,3|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(CC[5a]C[6a]H)(C[5a]N[5a]C){2|C<3>}	140.6085	0.650	2	140.6085	0.422	2	140.6085	0.422	2	140.6085	0.422	2	138.8365	15.744	21	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	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](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){2|H<1>,4|C<3>}	129.7230	0.000	1	129.7875	0.008	2	129.7875	0.008	2	128.5170	1.368	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	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](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){2|H<1>,4|C<3>}	129.8520	0.000	1	129.7875	0.008	2	129.7875	0.008	2	128.5170	1.368	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	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](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	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,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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,2|C<3>}	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>}	128.5050	0.269	2	127.8817	0.664	4	127.8817	0.664	4	128.5170	1.368	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	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](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	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,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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,3|C<3>}	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>}	127.2585	0.605	2	127.8817	0.664	4	127.8817	0.664	4	128.5170	1.368	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]C[6])	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(N[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]C[6]){1|H<1>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a]){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	125.5410	0.000	1	125.5410	0.000	1	125.5410	0.000	1	127.7618	1.936	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a]C[6])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]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,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]){1|C<4>,3|C<3>,4|H<1>}	N[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|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>}	128.0080	0.000	1	128.0080	0.000	1	128.0080	0.000	1	127.7618	1.936	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-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])	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	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)	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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	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>}	127.4850	0.000	1	127.4850	0.000	1	127.7137	0.095	3	127.7618	1.936	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-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])	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	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,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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	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>}	128.0640	0.000	1	128.0640	0.000	1	127.7137	0.095	3	127.7618	1.936	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-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])	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	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,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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	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>}	127.5920	0.000	1	127.5920	0.000	1	127.7137	0.095	3	127.7618	1.936	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a]C[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]Cl)	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,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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]Cl){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>}	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>}	129.8810	0.000	1	129.8810	0.000	1	129.8810	0.000	1	127.7618	1.936	6	128.1394	1.658	12	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5,6a]	3:3:2:	3:2:	3:3:2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5,6a]-3:S[5]-2:	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a])	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]N[5])(S[5]S[5])	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a]){1|S<2>,2|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]N[5])(S[5]S[5]){1|C<3>,1|C<4>,2|S<2>}	123.9160	0.000	1	123.9160	0.000	1	123.9160	0.000	1	123.9160	0.000	1	126.9962	5.401	5	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5,6a]-3:C[5a,6a]-3:N[5]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a])	C[5,6a](C[5,6a]C[5a,6a]N[5,6])(C[5a,6a]C[5a,6a]N[5a])(N[5]C[5,6]Cu)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a]){1|Cu<4>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5,6a](C[5,6a]C[5a,6a]N[5,6])(C[5a,6a]C[5a,6a]N[5a])(N[5]C[5,6]Cu){1|N<2>,1|N<3>,1|S<2>,3|C<3>}	127.2500	0.000	1	127.2500	0.000	1	127.2500	0.000	1	127.2500	0.000	1	126.9962	5.401	5	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5,6a]	3:3:2:	3:2:	3:3:4:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5,6a]-3:C[5]-4:	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a]){2|C<3>,2|C<4>}	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]C[5])(C[5]C[5]HH){1|C<2>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	130.0210	0.000	1	130.0210	0.000	1	130.0210	0.000	1	130.0210	0.000	1	126.9962	5.401	5	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:N[5]-2:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a,6a]C[5])(N[5]C[5])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]){1|C<4>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a,6a]C[5])(N[5]C[5]){1|C<4>,5|C<3>}	125.6960	0.000	1	126.8970	2.885	2	126.8970	2.885	2	126.8970	2.885	2	126.9962	5.401	5	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:N[5]-2:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a,6a]C[5])(N[5]C[5])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]){1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a,6a]C[5])(N[5]C[5]){1|H<1>,5|C<3>}	128.0980	0.000	1	126.8970	2.885	2	126.8970	2.885	2	126.8970	2.885	2	126.9962	5.401	5	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]){1|C<4>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	132.0430	0.590	2	132.0430	0.348	2	132.0430	0.348	2	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a]){2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]){1|N<2>,1|N<3>,1|S<2>,3|C<3>}	127.1750	0.000	1	127.1750	0.000	1	126.5279	0.794	13	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	125.7553	0.343	4	125.7553	0.118	4	126.5279	0.794	13	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>,1|S<2>}	127.5860	0.000	1	127.3260	0.442	4	126.5279	0.794	13	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	126.3390	0.000	1	127.3260	0.442	4	126.5279	0.794	13	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	127.6895	0.142	2	127.3260	0.442	4	126.5279	0.794	13	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	126.3407	0.886	4	126.3407	0.785	4	126.5279	0.794	13	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[6,6a]C[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a])	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,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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	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>}	129.2420	0.000	1	129.4100	0.056	2	129.4100	0.056	2	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[6,6a]C[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a])	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,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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	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>}	129.5780	0.000	1	129.4100	0.056	2	129.4100	0.056	2	127.5158	4.424	17	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]2)(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]O[5a]){1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])2{1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	130.1505	0.383	2	130.1505	0.146	2	130.1505	0.146	2	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[5a])2{1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|S<2>}	126.7690	0.182	2	126.7690	0.033	2	126.9054	0.222	7	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2{1|C<4>,1|N<2>,1|N<3>,1|S<2>,3|C<3>}	126.8500	0.115	3	126.9600	0.312	5	126.9054	0.222	7	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2{1|H<1>,1|N<2>,1|N<3>,1|S<2>,3|C<3>}	127.1250	1.063	2	126.9600	0.312	5	126.9054	0.222	7	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5,5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5,5a]C[5,5a]Se[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|Se<2>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5,5a]C[5,5a]Se[5]){1|C<4>,1|N<2>,1|N<3>,1|S<2>,3|C<3>}	126.7615	0.589	2	126.7615	0.347	2	126.7615	0.347	2	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a]){1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])2{1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<2>,3|C<3>}	126.8427	0.232	6	126.7794	0.055	8	126.7794	0.055	8	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a]){1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])2{1|N<2>,1|N<3>,1|S<2>,2|H<1>,3|C<3>}	126.5895	0.138	2	126.7794	0.055	8	126.7794	0.055	8	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,2|N<2>,4|C<3>}	135.5435	0.470	2	135.9096	0.279	5	135.9096	0.279	5	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,2|N<2>,4|C<3>}	136.1537	0.473	3	135.9096	0.279	5	135.9096	0.279	5	128.9977	14.125	24	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]N[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]){1|N<2>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a]){2|C<3>,2|N<3>}	126.3140	0.000	1	126.3140	0.000	1	126.3140	0.000	1	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]N[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]){1|C<4>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|C<4>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]N[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	129.7605	0.706	2	129.7605	0.499	2	128.3777	5.986	3	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(N[5a]C[5a]){1|N<2>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a]){1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(S[5a]C[5a]){1|S<2>,4|C<3>}	125.6120	0.000	1	125.6120	0.000	1	128.3777	5.986	3	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]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,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|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>}	132.1965	0.525	2	131.9368	0.634	4	131.9368	0.634	4	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]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,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|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>}	131.6770	1.164	2	131.9368	0.634	4	131.9368	0.634	4	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	131.9873	0.910	6	131.9873	0.828	6	131.9873	0.828	6	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	134.6920	0.778	2	134.1995	0.541	4	134.1995	0.541	4	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	133.7070	0.218	2	134.1995	0.541	4	134.1995	0.541	4	131.5509	6.298	18	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a]){5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a]){1|H<1>,2|S<2>,4|C<3>}	124.0670	0.000	1	124.0670	0.000	1	124.0670	0.000	1	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]C){1|H<1>,1|N<3>,3|C<3>}	129.2160	0.000	1	129.2160	0.000	1	129.2160	0.000	1	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C){1|H<1>,1|N<3>,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>}	131.1710	0.418	3	131.1710	0.175	3	131.1710	0.175	3	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a]){1|C<4>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2{1|C<4>,1|N<2>,2|N<3>,3|C<3>}	130.7005	0.288	2	130.3798	0.165	4	130.3798	0.165	4	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a]){1|C<4>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]N[5a])2{1|H<1>,1|N<2>,2|N<3>,3|C<3>}	130.0590	0.008	2	130.3798	0.165	4	130.3798	0.165	4	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5,5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5,5a]C[5,5a]Se[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a]){1|Se<2>,1|C<4>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5,5a]C[5,5a]Se[5]){1|C<4>,1|N<2>,2|N<3>,3|C<3>}	130.5045	0.327	2	130.2353	0.163	4	130.2353	0.163	4	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5,5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5,5a]C[5,5a]Se[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a]){1|Se<2>,1|C<4>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5,5a]C[5,5a]Se[5]){1|H<1>,1|N<2>,2|N<3>,3|C<3>}	129.9660	0.304	2	130.2353	0.163	4	130.2353	0.163	4	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-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])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	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)	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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	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>}	129.1395	0.680	2	129.1395	0.462	2	129.1395	0.462	2	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(C[5a,6a]N[6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(C[5a,6a]N[6a]S[5a]){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	134.8590	0.000	1	134.8590	0.000	1	134.8590	0.000	1	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)	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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	133.9895	0.162	2	133.9895	0.026	2	135.1501	0.752	7	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)	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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>}	135.8860	0.000	1	135.8860	0.000	1	135.1501	0.752	7	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a]){1|C<3>,1|H<1>,2|N<2>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]N[5a]){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>}	135.2850	0.099	2	135.2850	0.010	2	135.1501	0.752	7	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a]){1|C<3>,1|H<1>,2|N<2>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>}	135.3950	0.000	1	135.3950	0.000	1	135.1501	0.752	7	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S){1|C<4>,1|N<2>,2|C<3>}	136.2210	0.000	1	136.2210	0.000	1	135.1501	0.752	7	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	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]N[5a])(N[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|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>}	130.8140	0.000	1	130.8140	0.000	1	130.8140	0.000	1	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	N[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]C[6a]O[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]C[6a]O[5a]){2|H<1>,5|C<3>}	129.7150	0.000	1	129.7150	0.000	1	129.7150	0.000	1	131.5590	8.241	25	130.0072	11.248	84	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2){1|O<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,2|C<3>,2|N<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,2|C<3>}	123.4770	0.000	1	123.4770	0.000	1	123.4770	0.000	1	123.4770	0.000	1	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[5a]C[5a]2){1|S<2>,2|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(C[5a]S[5a]N){1|C<2>,2|C<3>}	126.9330	0.000	1	126.9330	0.000	1	126.9330	0.000	1	124.0412	4.652	9	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(C[5a]O[5a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(C[5a]O[5a]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	122.5240	4.097	2	122.5240	16.785	2	123.5309	4.427	7	124.0412	4.652	9	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<2>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]S[5a]C){1|N<3>,2|C<3>}	124.1210	0.000	1	124.1210	0.000	1	123.5309	4.427	7	124.0412	4.652	9	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|N<2>,2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|C<4>,2|C<3>}	122.5620	0.000	1	122.5820	0.001	2	123.5309	4.427	7	124.0412	4.652	9	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|N<2>,2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>,2|C<3>}	122.6020	0.000	1	122.5820	0.001	2	123.5309	4.427	7	124.0412	4.652	9	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|O<1>,2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<4>,3|C<3>}	125.1915	0.295	2	125.1915	0.087	2	123.5309	4.427	7	124.0412	4.652	9	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[5a]C[5a]2)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S[5a])(C[5a]N[5a]H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[5a]C[5a]2){1|H<1>,1|N<3>,2|C<3>,2|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a]){1|C<4>,2|C<3>,2|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	124.7220	0.000	1	124.7220	0.000	1	124.7220	0.000	1	124.0412	4.652	9	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	2:2:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<4>,1|N<2>,1|S<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2){1|O<2>,3|C<3>}	121.9610	0.000	1	121.9610	0.000	1	121.9610	0.000	1	121.9610	0.000	1	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2{1|Si<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|Si<4>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2{1|Si<4>,1|N<2>,1|N<3>}	124.1180	0.448	2	124.1180	0.201	2	124.1180	0.201	2	123.2020	6.119	11	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,1|O<2>}	121.5975	0.575	2	121.2165	0.300	6	121.2165	0.300	6	123.2020	6.119	11	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){3|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	120.6240	0.222	2	121.2165	0.300	6	121.2165	0.300	6	123.2020	6.119	11	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	121.4280	0.192	2	121.2165	0.300	6	121.2165	0.300	6	123.2020	6.119	11	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a]){1|N<2>,2|C<3>}	126.4650	0.000	1	126.4650	0.000	1	126.5623	0.142	3	123.2020	6.119	11	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	126.6110	0.519	2	126.6110	0.269	2	126.5623	0.142	3	123.2020	6.119	11	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2{2|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<2>,1|N<3>}	122.4730	0.000	1	122.4730	0.000	1	122.4730	0.000	1	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	121.6540	0.000	1	122.9200	3.206	2	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	124.1860	0.000	1	122.9200	3.206	2	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	120.5600	0.000	1	121.6045	1.515	15	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	122.6872	0.564	5	121.6045	1.515	15	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	120.6270	1.034	3	121.6045	1.515	15	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	122.6600	0.375	2	121.6045	1.515	15	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	121.6800	0.000	1	121.6045	1.515	15	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|N<2>,1|O<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	119.5140	0.000	1	121.6045	1.515	15	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|N<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	120.8385	0.248	2	121.6045	1.515	15	121.7593	1.717	17	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	122.4800	0.000	1	122.4800	0.000	1	122.4800	0.000	1	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|O<2>}	123.6010	0.000	1	123.4910	0.024	2	123.4910	0.024	2	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|O<2>}	123.3810	0.000	1	123.4910	0.024	2	123.4910	0.024	2	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	129.3560	0.000	1	129.3560	0.000	1	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){2|C<3>,2|N<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	127.0285	2.245	2	129.0660	10.176	5	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){2|C<3>,2|N<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	130.4243	3.303	3	129.0660	10.176	5	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	129.3030	0.000	1	129.3030	0.000	1	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|N<2>,2|C<3>}	128.2343	0.568	4	128.2343	0.323	4	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|C<3>}	128.7900	0.000	1	128.7900	0.000	1	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,1|O<2>,2|N<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	126.2970	0.000	1	127.3460	2.201	2	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	128.3950	0.000	1	127.3460	2.201	2	128.6006	3.826	14	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	129.5135	0.435	2	129.5135	0.189	2	129.5135	0.189	2	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a]){4|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O[5a])(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	128.0782	3.384	4	128.0782	11.449	4	128.5201	3.960	11	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	128.4970	0.000	1	128.7466	0.168	5	128.5201	3.960	11	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	128.2250	0.000	1	128.7466	0.168	5	128.5201	3.960	11	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	129.1040	0.279	2	128.7466	0.168	5	128.5201	3.960	11	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	128.8030	0.000	1	128.7466	0.168	5	128.5201	3.960	11	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(O[5a]C[5a]){1|S<4>,3|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	128.8375	1.828	2	128.8375	3.341	2	128.5201	3.960	11	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a]){1|C<3>,1|O<1>,1|S<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]N[5a]){1|S<2>,2|C<3>}	124.3785	0.667	2	124.3785	0.445	2	124.3785	0.445	2	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]N[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]N[5a]S[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|S<2>}	120.4800	0.130	2	120.4800	0.017	2	120.4800	0.017	2	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){4|C<3>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	120.1462	0.881	14	120.1462	0.776	14	120.3660	1.042	16	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	121.9045	0.356	2	121.9045	0.127	2	120.3660	1.042	16	124.2731	15.474	68	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])2{1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S){1|C<4>,1|N<2>,1|N<3>}	125.2797	4.255	3	125.2797	18.101	3	125.2797	18.101	3	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]C[5a]I)(C[5a]N[5a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])2{1|C<3>,1|I<1>,1|N<2>,2|C<4>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]2)(N[5a]N[5a]C){1|H<1>,1|N<2>,1|N<3>}	125.7760	0.000	1	125.7760	0.000	1	125.7760	0.000	1	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){3|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(C[5a]N[5a]H){1|N<2>,2|C<3>}	128.1780	0.000	1	128.1780	0.000	1	128.1780	0.000	1	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	128.8420	0.000	1	128.8420	0.000	1	127.2608	2.972	5	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	126.1680	1.210	3	126.1680	1.463	3	127.2608	2.972	5	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>}	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>}	128.9580	0.000	1	128.9580	0.000	1	127.2608	2.972	5	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]S[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(C[5a]S[5a]H)	C[5a](C[5a]C[5a]2)(N[5a]S[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|S<2>}	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(C[5a]S[5a]H){1|S<2>,3|C<3>}	126.8330	0.000	1	126.8330	0.000	1	126.8330	0.000	1	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,2|N<3>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<2>,2|C<3>}	123.1020	0.324	2	123.1020	0.105	2	123.1020	0.105	2	126.0872	6.657	13	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	2:2:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C[6]){1|H<1>,1|N<2>,1|S<2>,2|C<4>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2){1|O<2>,3|C<3>}	123.1310	0.000	1	123.1310	0.000	1	123.1310	0.000	1	123.1310	0.000	1	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|C<3>,1|H<1>,3|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	123.2740	0.000	1	123.2740	0.000	1	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|Co<6>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6]){1|Co<6>,1|C<3>,1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	121.8175	1.015	2	121.8175	1.030	2	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|Co<6>,1|N<3>,2|C<3>}	123.4710	2.796	2	123.4703	3.909	3	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	123.4690	0.000	1	123.4703	3.909	3	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	123.5900	0.083	2	123.5900	0.007	2	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a]){1|N<3>,3|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	122.8455	0.066	2	122.8455	0.004	2	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C){2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,1|O<2>}	122.6155	0.265	2	122.6155	0.070	2	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N){2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	122.7660	0.100	2	122.7660	0.010	2	122.9253	1.042	14	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|Co<6>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co){1|C<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	124.5765	0.309	2	124.5765	0.095	2	122.7381	2.513	10	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){3|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	121.5115	0.175	2	121.9495	2.290	6	122.7381	2.513	10	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|Co<6>,1|N<3>,2|C<3>}	122.5665	3.190	2	121.9495	2.290	6	122.7381	2.513	10	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	121.6350	0.000	1	121.9495	2.290	6	122.7381	2.513	10	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|C<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	121.9060	0.000	1	121.9495	2.290	6	122.7381	2.513	10	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Si)	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2{1|Si<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Si){2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2{1|Si<4>,1|N<2>,1|N<3>}	123.2655	0.146	2	123.2655	0.021	2	122.7381	2.513	10	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a])	N[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	129.9710	0.000	1	129.9710	0.000	1	129.9710	0.000	1	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	124.6105	1.821	2	124.0743	2.520	3	124.0743	2.520	3	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	123.0020	0.000	1	124.0743	2.520	3	124.0743	2.520	3	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>}	124.2100	0.000	1	123.0485	2.698	2	123.0485	2.698	2	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	121.8870	0.000	1	123.0485	2.698	2	123.0485	2.698	2	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|C<3>}	125.2350	0.000	1	123.5105	5.948	2	123.5739	1.926	9	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	121.7860	0.000	1	123.5105	5.948	2	123.5739	1.926	9	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<2>,1|S<2>,2|C<3>}	122.6530	1.939	2	122.9620	2.166	3	123.5739	1.926	9	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<2>,1|S<2>,2|C<3>}	123.5800	0.000	1	122.9620	2.166	3	123.5739	1.926	9	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	123.3835	0.359	2	123.3835	0.129	2	123.5739	1.926	9	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O){1|C<4>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	124.0210	0.000	1	124.7455	1.050	2	123.5739	1.926	9	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	125.4700	0.000	1	124.7455	1.050	2	123.5739	1.926	9	123.3023	2.935	39	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a])(N[5a]N[5a,6a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a])(N[5a]N[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]N[5a]){1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	120.5890	0.431	2	120.5890	0.186	2	120.5890	0.186	2	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a]){1|C<3>,1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	123.9520	0.000	1	122.4056	1.193	5	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a]){1|C<3>,1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	122.0190	0.771	4	122.4056	1.193	5	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	123.5800	0.000	1	122.4400	2.599	2	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	121.3000	0.000	1	122.4400	2.599	2	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	121.7410	0.000	1	122.9282	1.300	6	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	123.8063	0.887	3	122.9282	1.300	6	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	122.2045	0.397	2	122.9282	1.300	6	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	122.5970	0.000	1	122.5970	0.000	1	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|N<2>,1|O<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	122.3670	0.000	1	122.3880	0.175	3	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|N<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	122.3985	0.590	2	122.3880	0.175	3	122.6022	0.953	17	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C[6]){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,2|N<3>}	121.6065	0.774	2	121.6065	0.600	2	121.3655	0.319	4	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|O<2>}	121.3750	0.000	1	121.1245	0.126	2	121.3655	0.319	4	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|O<2>}	120.8740	0.000	1	121.1245	0.126	2	121.3655	0.319	4	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>}	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>}	122.5850	3.263	2	122.5850	10.644	2	122.5850	10.644	2	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,2|N<3>}	122.7265	1.266	2	122.7265	1.604	2	123.2353	1.579	3	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2{2|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<2>,1|N<3>}	124.2530	0.000	1	124.2530	0.000	1	123.2353	1.579	3	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>}	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>}	122.3365	2.774	2	122.3365	7.695	2	122.3365	7.695	2	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5a]-2:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a])(N[5a]N[5a,6a])	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a])(N[5a]N[5a,6a]){1|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	122.8735	0.210	2	122.8735	0.044	2	122.8735	0.044	2	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|O<2>,4|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){4|C<3>}	126.7347	1.044	4	126.7347	1.089	4	126.7347	1.089	4	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	128.0975	0.398	2	128.0975	0.158	2	128.0975	0.158	2	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a,6]N[5a])(N[5a]C[5a])(O[5a]N[5a])	N[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C[3])	C[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]N[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a,6]N[5a])(N[5a]C[5a])(O[5a]N[5a]){1|C<3>,1|C<4>,2|N<3>}	N[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C[3]){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]N[5a]O[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	130.7475	0.523	2	130.7475	0.273	2	130.7475	0.273	2	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(O[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a]){1|O<2>,4|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	129.7040	0.000	1	129.7040	0.000	1	129.7040	0.000	1	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){4|C<3>}	128.5840	0.000	1	128.5840	0.000	1	128.5840	0.000	1	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(O[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(O[5a]N[5a]){1|C<3>,1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a]){1|N<3>,3|N<2>}	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|N<2>}	127.9162	0.951	5	127.9162	0.904	5	127.9162	0.904	5	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	123.6040	1.451	2	123.6143	1.053	3	123.4332	0.464	6	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	123.6350	0.000	1	123.6143	1.053	3	123.4332	0.464	6	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|H<1>,1|S<2>,2|N<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){3|C<3>}	123.2520	0.088	3	123.2520	0.008	3	123.4332	0.464	6	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a]){1|C<4>,1|S<2>,2|C<3>,2|O<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<4>,2|C<3>}	123.3690	0.091	2	124.5430	2.131	4	124.7890	1.901	5	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a]){1|C<4>,1|S<2>,2|C<3>,2|O<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	125.7170	0.933	2	124.5430	2.131	4	124.7890	1.901	5	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|H<1>,4|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S[5a]){1|O<1>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	125.7730	0.000	1	125.7730	0.000	1	124.7890	1.901	5	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	122.1050	0.000	1	122.1050	0.000	1	123.4995	0.806	6	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	122.9100	0.000	1	122.9100	0.000	1	123.4995	0.806	6	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	123.9955	0.501	4	123.9955	0.251	4	123.4995	0.806	6	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]S[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	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>}	121.4750	0.000	1	121.4750	0.000	1	121.4750	0.000	1	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){4|C<3>}	124.4210	0.899	2	124.4210	0.809	2	123.9903	0.961	3	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){4|C<3>}	123.1290	0.000	1	123.1290	0.000	1	123.9903	0.961	3	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){4|C<3>}	124.1550	0.000	1	124.1550	0.000	1	124.1550	0.000	1	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	120.3750	0.000	1	121.8784	0.722	5	121.8784	0.722	5	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	122.2542	0.143	4	121.8784	0.722	5	121.8784	0.722	5	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,3|N<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|N<3>}	121.8860	0.000	1	121.8860	0.000	1	121.8860	0.000	1	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a]){1|O<2>,2|C<3>,2|N<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	120.1120	0.000	1	120.1120	0.000	1	120.1120	0.000	1	123.8407	6.607	77	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]N[5a]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S){1|C<3>,1|C<4>,1|N<3>}	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>}	122.9620	0.363	2	122.9620	0.132	2	122.9620	0.132	2	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])2{1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C){2|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S){1|C<4>,1|N<2>,1|N<3>}	122.3653	3.761	3	122.3653	14.144	3	122.3653	14.144	3	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])2{1|C<3>,1|I<1>,1|N<2>,2|C<4>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]2)(N[5a]N[5a]C){1|H<1>,1|N<2>,1|N<3>}	122.2700	0.000	1	122.2700	0.000	1	122.2700	0.000	1	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]N[5a]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C){1|C<3>,1|N<3>,1|S<2>}	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>}	122.0080	0.488	2	122.0080	0.238	2	122.0080	0.238	2	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>,2|C<3>}	129.9550	0.000	1	129.9550	0.000	1	129.9550	0.000	1	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(C[5a]O[5a]H)	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(O[5a]C[5a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>}	127.7040	0.000	1	127.7040	0.000	1	127.7040	0.000	1	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|N<2>}	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C){1|C<3>,2|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(N[5a]N[5a]C){4|C<3>}	128.6970	0.000	1	128.6970	0.000	1	128.6970	0.000	1	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(C[5a]N[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<3>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(C[5a]N[5a]S[5a]){8|C<3>}	123.9980	0.000	1	123.9980	0.000	1	123.9980	0.000	1	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<3>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,7|C<3>}	123.8470	0.000	1	123.8470	0.000	1	123.8470	0.000	1	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]S[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]S[5a]H){1|H<1>,4|C<3>}	125.1020	0.000	1	125.1020	0.000	1	125.1020	0.000	1	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	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]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]H){6|C<3>}	121.5712	0.536	4	121.5712	0.287	4	121.5712	0.287	4	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(C[5a]C[5a]2){2|N<2>,2|S<2>,3|C<3>}	124.2830	0.000	1	123.7566	0.119	5	123.7566	0.119	5	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(C[5a]C[5a]2){2|N<2>,2|S<2>,3|C<3>}	123.6250	0.209	4	123.7566	0.119	5	123.7566	0.119	5	123.6381	6.566	23	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	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])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,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>}	123.6243	3.226	8	123.1374	7.373	12	123.8586	9.601	14	123.8586	9.601	14	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	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])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|Br<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){5|C<3>}	122.1638	0.929	4	123.1374	7.373	12	123.8586	9.601	14	123.8586	9.601	14	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a](N[5a]C[5a,6a]Ru)(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])	C[5a](N[5a]C[5a,6a]Ru)(N[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Ru)(N[5a]C[5a,6a])(C[5a]N[5a]2){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|Ru<6>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]Ru)(N[5a]C[5a,6a])(C[5a]N[5a]2){4|C<3>}	128.1855	0.138	2	128.1855	0.019	2	123.8586	9.601	14	123.8586	9.601	14	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	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])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	123.2560	0.000	1	123.2560	0.000	1	123.2560	0.000	1	123.2560	0.000	1	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]S[5a]N)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]S[5a]N){2|C<3>,2|C<4>}	123.1130	0.000	1	123.1130	0.000	1	122.5350	0.424	3	122.5350	0.424	3	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[5a]C[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]O[5a]H)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]O[5a]H){1|C<4>,1|H<1>,2|C<3>}	122.2460	0.590	2	122.2460	0.348	2	122.5350	0.424	3	122.5350	0.424	3	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	122.0715	0.256	4	122.0715	0.066	4	122.0715	0.066	4	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<2>}	121.9940	0.000	1	120.6005	1.483	15	120.6005	1.483	15	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>}	121.9143	0.681	3	120.6005	1.483	15	120.6005	1.483	15	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	121.5570	0.000	1	120.6005	1.483	15	120.6005	1.483	15	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|N<2>,1|O<2>,2|N<3>}	119.5690	0.000	1	120.6005	1.483	15	120.6005	1.483	15	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){3|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|O<2>,2|N<2>}	119.6336	0.922	5	120.6005	1.483	15	120.6005	1.483	15	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){3|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|O<2>,2|N<2>}	120.4090	0.397	2	120.6005	1.483	15	120.6005	1.483	15	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){3|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|N<3>,1|O<2>,2|N<2>}	120.5790	1.556	2	120.6005	1.483	15	120.6005	1.483	15	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	118.3040	0.000	1	118.3040	0.000	1	121.4590	8.307	3	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,1|O<2>,2|N<3>}	123.9540	0.000	1	123.0365	1.684	2	121.4590	8.307	3	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<3>,1|O<2>,2|N<2>}	122.1190	0.000	1	123.0365	1.684	2	121.4590	8.307	3	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	116.7000	0.000	1	116.7000	0.000	1	116.7000	0.000	1	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a])2{2|N<2>,2|N<3>}	125.2040	0.000	1	125.2040	0.000	1	125.2303	0.110	3	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|O<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|O<1>,2|N<2>}	125.5750	0.000	1	125.2435	0.220	2	125.2303	0.110	3	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|H<1>,1|O<2>,2|N<2>}	124.9120	0.000	1	125.2435	0.220	2	125.2303	0.110	3	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(O[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,1|O<1>,1|O<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(O[5a]N[5a]){1|C<3>,1|O<1>,2|N<2>}	126.3614	1.193	5	126.3614	1.422	5	126.3614	1.422	5	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	N[5a,6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]S[5a])(N[5a]N[5a])	N[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6])	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	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>}	N[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6]){2|N<2>,2|S<2>}	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|N<2>,3|C<3>}	125.5060	0.000	1	125.5060	0.000	1	125.5060	0.000	1	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]){1|C<3>,1|S<2>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	122.4245	0.878	2	122.4245	0.770	2	122.4245	0.770	2	122.2419	7.263	34	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5a]N[5a]2){2|N<2>,3|C<3>}	123.6360	0.000	1	123.6360	0.000	1	123.6360	0.000	1	123.6360	0.000	1	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>}	C[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|N<2>,1|N<3>}	121.2590	0.259	2	121.2590	0.067	2	121.1187	1.465	9	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])(N[5a]N[5a]){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|N<3>}	120.3380	0.329	3	120.3380	0.108	3	121.1187	1.465	9	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|N<2>,2|N<3>}	120.2550	0.000	1	120.2550	0.000	1	121.1187	1.465	9	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	123.7980	0.000	1	123.7980	0.000	1	121.1187	1.465	9	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	121.2415	1.269	2	121.2415	1.611	2	121.1187	1.465	9	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	118.9358	0.321	6	118.8957	0.093	8	120.5293	3.823	18	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|H<1>,1|O<2>,2|C<3>}	118.7755	0.312	2	118.8957	0.093	8	120.5293	3.823	18	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	121.2020	0.109	2	121.2550	0.232	4	120.5293	3.823	18	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	120.7280	0.000	1	121.2550	0.232	4	120.5293	3.823	18	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	121.8880	0.000	1	121.2550	0.232	4	120.5293	3.823	18	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>,2|N<2>}	123.0300	0.702	3	123.0300	0.493	3	120.5293	3.823	18	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	121.4170	3.007	3	121.4170	9.043	3	120.5293	3.823	18	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(N[5a]O[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	118.7920	0.000	1	118.7920	0.000	1	118.7920	0.000	1	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a]){1|N<3>,1|O<1>,3|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<2>}	121.5302	1.326	4	121.5302	1.759	4	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	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>}	120.5795	3.013	2	119.3503	9.072	3	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|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>}	116.8920	0.000	1	119.3503	9.072	3	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	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>}	121.9200	0.000	1	121.9425	0.221	4	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|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>}	121.8980	0.805	2	121.9425	0.221	4	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|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>}	122.0540	0.000	1	121.9425	0.221	4	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	123.7190	0.000	1	120.3300	10.378	4	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|O<2>,2|N<2>}	119.2003	2.813	3	120.3300	10.378	4	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	123.9840	0.916	3	123.8098	0.374	8	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	123.7930	0.542	3	123.8098	0.374	8	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	123.2980	0.000	1	123.8098	0.374	8	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	123.8490	0.000	1	123.8098	0.374	8	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a]){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|O<2>}	124.6770	0.051	2	124.6770	0.003	2	122.1238	5.463	25	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a]C[5a]2)(S[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|N<2>}	N[5a](C[5a]C[5a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|N<2>}	119.0365	0.723	2	119.0365	0.523	2	119.0365	0.523	2	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	125.5520	0.000	1	125.9925	0.233	4	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	126.1025	0.658	2	125.9925	0.233	4	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,2|N<2>}	126.2130	0.000	1	125.9925	0.233	4	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]){1|N<3>,3|H<1>,3|N<2>}	124.0590	0.000	1	124.0590	0.000	1	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){2|H<1>,2|N<2>}	123.4160	0.000	1	123.4160	0.000	1	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	124.1610	0.000	1	124.5037	5.899	4	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	124.6180	2.961	3	124.5037	5.899	4	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a]){1|H<1>,2|N<2>}	126.0400	0.481	2	126.0400	0.231	2	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]2)(N[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	128.3270	0.000	1	128.3270	0.000	1	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Mn)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Mn)(N[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|Mn<6>,1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]2)(N[5a]C[5a]){2|Mn<6>,1|H<1>,2|N<2>,2|N<3>}	120.3350	0.000	1	120.3350	0.000	1	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a]){1|N<3>,1|O<1>,3|N<2>}	126.3653	1.636	4	126.3653	2.675	4	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	125.0327	0.486	3	125.5383	0.327	8	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	125.1910	0.000	1	125.5383	0.327	8	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	125.9970	0.171	3	125.5383	0.327	8	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	126.0260	0.000	1	125.5383	0.327	8	125.3834	3.128	26	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	121.3390	0.000	1	121.3390	0.000	1	121.3390	0.000	1	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<3>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<3>,2|N<2>}	126.5435	0.132	2	126.5435	0.017	2	127.0892	0.480	32	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<1>,2|N<2>}	126.7691	0.556	14	127.1256	0.490	30	127.0892	0.480	32	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	127.2439	0.501	8	127.1256	0.490	30	127.0892	0.480	32	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<1>,2|N<2>}	127.6311	0.802	8	127.1256	0.490	30	127.0892	0.480	32	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	122.8665	2.611	2	121.5717	8.439	3	121.5717	8.439	3	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	118.9820	0.000	1	121.5717	8.439	3	121.5717	8.439	3	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	N[5a](C[5a]N[5a,5a]C[5a])(N[5a]C[5a,5a])	C[5a](C[5a]N[5a,5a]N[5a])(C[5a]N[5a]C)(S[5a]N[5a])	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>}	N[5a](C[5a]N[5a,5a]C[5a])(N[5a]C[5a,5a]){1|C<3>,1|N<2>,2|S<2>}	C[5a](C[5a]N[5a,5a]N[5a])(C[5a]N[5a]C)(S[5a]N[5a]){1|C<3>,2|N<2>}	129.5260	0.000	1	129.5260	0.000	1	129.5260	0.000	1	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	N[5a,6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]C[5a]O[5a])(N[5a]N[5a])	N[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6])	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	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>}	N[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6]){1|C<3>,1|N<2>,1|O<2>,1|S<2>}	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|H<1>,2|N<2>}	127.0365	0.747	2	127.0365	0.559	2	127.0365	0.559	2	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	N[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a])	N[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a])	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	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>}	N[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	121.9840	0.000	1	121.9840	0.000	1	121.9840	0.000	1	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	N[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	N[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a])	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a])	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>}	N[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]){1|S<2>,3|C<3>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	123.1430	0.000	1	123.1430	0.000	1	123.1430	0.000	1	123.8620	9.968	122	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	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]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	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>}	122.4168	0.361	4	120.9138	3.184	8	120.9138	3.184	8	121.1680	4.306	10	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	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]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	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>}	119.4108	1.129	4	120.9138	3.184	8	120.9138	3.184	8	121.1680	4.306	10	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|O<2>,2|H<1>,5|C<3>}	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	121.1680	4.306	10	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,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>}	124.8200	0.000	1	124.8200	0.000	1	124.8200	0.000	1	121.1680	4.306	10	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a,6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]N[5a]O[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]H)	C[5a](C[5a]C[5a,6]N[5a])(N[5a]C[5a])(O[5a]N[5a])	C[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]N[5a]O[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]H){1|C<3>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a,6]N[5a])(N[5a]C[5a])(O[5a]N[5a]){1|C<3>,1|C<4>,2|N<3>}	118.9125	0.047	2	118.9125	0.002	2	118.9125	0.002	2	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,2|N<3>}	123.0980	0.000	1	123.7240	0.784	2	123.7240	0.784	2	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(N[5a]O[5a]){1|C<3>,1|C<4>,2|N<3>}	124.3500	0.000	1	123.7240	0.784	2	123.7240	0.784	2	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|N<2>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	121.2370	0.000	1	121.2370	0.000	1	121.2370	0.000	1	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){2|C<3>,2|N<3>}	117.0190	0.303	3	117.0190	0.092	3	117.4630	2.478	5	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]N){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){2|C<3>,2|N<3>}	118.1290	2.872	2	118.1290	8.250	2	117.4630	2.478	5	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|N<3>}	122.2580	0.000	1	122.2580	0.000	1	122.2580	0.000	1	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	119.4560	0.000	1	119.0640	0.128	3	119.0640	0.128	3	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	118.8680	0.160	2	119.0640	0.128	3	119.0640	0.128	3	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,2|H<1>,2|N<2>}	126.3490	1.857	2	126.3490	3.448	2	126.3490	3.448	2	120.3733	10.955	16	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[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])(C[5a]N[5a]2){1|H<1>,4|C<3>}	126.2710	0.000	1	126.2710	0.000	1	126.2710	0.000	1	126.2710	0.000	1	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	120.0150	0.000	1	120.0150	0.000	1	120.0150	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a]){1|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H){1|C<3>,1|N<3>,2|N<2>}	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>}	119.8050	0.000	1	119.8050	0.000	1	119.8050	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a,6])	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[5a])	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a,6]){1|C<4>,2|H<1>,4|C<3>}	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[5a]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	121.5290	0.000	1	121.5290	0.000	1	121.5290	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a,5a])	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a](C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a,5a]){1|B<4>,1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]C[5a]2){1|B<4>,1|N<3>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|N<3>,1|S<2>,3|C<3>}	119.5530	0.000	1	119.5530	0.000	1	119.5530	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,2|C<4>}	118.6760	0.000	1	118.6760	0.000	1	118.6760	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	118.9295	0.452	2	118.9295	0.204	2	120.3300	2.345	7	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	121.3760	0.177	2	121.3760	0.031	2	120.3300	2.345	7	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	121.6780	0.376	2	121.6780	0.142	2	120.3300	2.345	7	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|N<2>,2|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|H<1>,1|S<2>,2|C<3>}	118.3430	0.000	1	118.3430	0.000	1	120.3300	2.345	7	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a]){1|O<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	118.9110	0.000	1	118.9110	0.000	1	118.2980	7.853	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	115.5400	0.000	1	115.5400	0.000	1	118.2980	7.853	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]O[5a]S)(N[5a]C[5a])	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]O[5a]S)(N[5a]C[5a]){1|N<2>,3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2){1|O<2>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	121.9470	0.000	1	121.9470	0.000	1	118.2980	7.853	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	C[5a](C[5a]C[5a]O[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,1|S<2>,3|C<3>}	116.7940	0.000	1	116.7940	0.000	1	118.2980	7.853	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a]){1|C<4>,1|N<2>,1|S<2>,3|C<3>}	117.9780	0.000	1	118.2710	1.166	3	117.6210	2.983	8	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|C<4>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a]){1|C<4>,1|N<2>,1|S<2>,3|C<3>}	118.4175	1.484	2	118.2710	1.166	3	117.6210	2.983	8	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a])	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,5|C<3>}	119.4250	0.595	2	119.4250	0.354	2	117.6210	2.983	8	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a])	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a]){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	115.6910	0.000	1	115.6910	0.000	1	117.6210	2.983	8	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(S[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]2){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(S[5a]N[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|S<2>}	115.8070	0.331	2	115.8070	0.110	2	117.6210	2.983	8	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]){1|N<3>,3|H<1>,3|N<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>}	121.8800	0.000	1	121.8800	0.000	1	120.6602	1.881	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(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](C[5a]N[5a]2)(C[5a]N[5a]C)(N[5a]C[5a]){1|Os<6>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|Os<6>,1|C<3>,1|N<2>,1|N<3>}	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>}	121.3260	0.000	2	121.3260	0.000	2	120.6602	1.881	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){1|H<1>,1|N<2>,1|N<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>}	121.4940	0.000	1	121.4940	0.000	1	120.6602	1.881	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Mn)(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]2)(N[5a]C[5a]){2|Mn<6>,1|H<1>,2|N<2>,2|N<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|Mn<6>,1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Mn)(N[5a]N[5a]){1|N<3>,2|C<3>}	119.5170	0.000	1	119.5170	0.000	1	120.6602	1.881	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]2)(N[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2){1|N<2>,2|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,1|O<2>}	118.4180	0.000	1	118.4180	0.000	1	120.6602	1.881	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	119.9297	0.900	4	119.9297	0.811	4	119.9297	0.811	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	121.3323	0.907	3	121.3323	0.824	3	120.8512	1.475	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	119.4080	0.000	1	119.4080	0.000	1	120.8512	1.475	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	121.6853	0.556	3	121.6853	0.309	3	120.5660	1.880	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]S)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]S){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	119.8190	0.000	1	119.8190	0.000	1	120.5660	1.880	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|N<2>,1|N<3>,3|C<3>}	119.9880	0.000	1	119.9880	0.000	1	120.5660	1.880	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	118.5330	0.000	1	118.5330	0.000	1	120.5660	1.880	6	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,3|N<3>}	115.9830	0.000	1	115.9830	0.000	1	119.2158	6.391	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,2|N<3>}	120.2065	0.507	2	120.2065	0.257	2	119.2158	6.391	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]C){1|C<3>,1|N<2>,1|N<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>}	118.7025	2.071	4	118.7025	4.291	4	119.2158	6.391	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,3|N<3>}	117.7800	0.000	1	117.7800	0.000	1	119.2158	6.391	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|N<3>}	123.9560	0.000	1	123.9560	0.000	1	119.2158	6.391	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a])	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a]){1|N<2>,2|C<3>,2|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){2|C<3>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a]){1|N<2>,2|C<3>,2|N<3>}	115.8825	0.721	2	115.8825	0.519	2	115.8825	0.519	2	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	C[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|N<2>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|N<3>,3|C<3>}	119.0140	0.492	2	119.0140	0.242	2	119.9817	2.162	7	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])(N[5a]N[5a]){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>}	121.2537	0.374	3	121.2537	0.140	3	119.9817	2.162	7	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	119.0415	1.989	2	119.0415	3.956	2	119.9817	2.162	7	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){2|O<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	118.2390	0.000	1	118.1098	0.086	4	118.1098	0.086	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|N<3>}	118.0667	0.342	3	118.1098	0.086	4	118.1098	0.086	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|O<2>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	120.5910	0.000	1	120.5910	0.000	1	120.8610	3.574	3	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]Mg)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|Mg<6>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a]Mg)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	120.9960	2.653	2	120.9960	7.039	2	120.8610	3.574	3	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,5|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2){1|N<2>,1|N<3>,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>}	118.6810	0.000	1	118.3235	0.256	2	118.3235	0.256	2	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,5|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2){1|N<3>,2|C<3>,2|N<2>}	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>}	117.9660	0.000	1	118.3235	0.256	2	118.3235	0.256	2	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a,6a]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])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a]){1|N<2>,3|C<3>,3|H<1>}	125.0920	0.000	1	125.0920	0.000	1	125.0920	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a,6a]O[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])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(O[5a]N[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(O[5a]N[5a]){2|H<1>,4|C<3>}	123.6500	0.000	1	123.6500	0.000	1	123.6500	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[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])	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	122.4670	0.000	1	122.4670	0.000	1	124.9554	1.983	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	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])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	125.4635	1.590	4	125.4953	1.528	6	124.9554	1.983	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	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])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,5|C<3>}	125.5590	0.204	2	125.4953	1.528	6	124.9554	1.983	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	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])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(N[5a]C[5a]){1|Os<6>,2|C<3>,2|H<1>}	124.5800	0.000	2	124.5800	0.000	2	124.9554	1.983	9	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	121.0780	0.000	1	121.0780	0.000	1	121.0780	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|C<4>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	121.3482	0.602	6	121.7530	0.835	8	122.6204	3.678	17	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|C<4>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	122.9675	0.310	2	121.7530	0.835	8	122.6204	3.678	17	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	122.8580	1.866	4	122.8580	3.481	4	122.6204	3.678	17	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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]N[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a]){1|S<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	119.4530	0.000	1	119.4530	0.000	1	122.6204	3.678	17	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	124.6210	2.143	2	124.9093	1.776	4	122.6204	3.678	17	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|C<3>,3|H<1>}	125.1975	0.636	2	124.9093	1.776	4	122.6204	3.678	17	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,3|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	121.9860	0.000	1	121.9860	0.000	1	124.0725	5.446	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	125.8835	1.752	2	125.8835	3.068	2	124.0725	5.446	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,3|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	122.5370	0.000	1	122.5370	0.000	1	124.0725	5.446	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	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)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){2|C<3>,3|H<1>}	126.0410	0.000	1	126.0410	0.000	1	126.0410	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	121.8920	0.000	1	122.1175	0.102	2	122.9152	1.063	5	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	122.3430	0.000	1	122.1175	0.102	2	122.9152	1.063	5	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	122.3500	0.000	1	122.3500	0.000	1	122.9152	1.063	5	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	123.9955	0.472	2	123.9955	0.222	2	122.9152	1.063	5	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,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>}	121.8830	0.000	1	124.6228	0.974	13	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,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>,2|C<3>,2|H<1>}	123.4830	0.000	1	124.6228	0.974	13	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,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>}	125.1490	0.000	1	124.6228	0.974	13	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,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>}	124.9582	0.406	10	124.6228	0.974	13	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,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>}	124.0755	1.199	27	124.0755	1.439	27	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,3|C<3>}	122.9820	0.000	1	122.9820	0.000	1	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N){1|C<4>,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>}	125.8640	0.000	1	125.8640	0.000	1	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	125.2465	0.156	2	125.2465	0.024	2	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5]){1|C<3>,1|N<2>,2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	125.2210	1.792	2	125.2210	3.211	2	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	126.4729	0.609	27	126.4729	0.370	27	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	121.7475	0.637	2	121.7475	0.406	2	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<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>}	127.8590	0.000	1	127.8590	0.000	1	125.0794	2.397	76	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	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>}	N[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C){1|S<2>,3|C<3>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	124.6480	0.000	1	124.6480	0.000	1	124.6480	0.000	1	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	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]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	122.3890	0.177	2	122.3890	0.031	2	122.3890	0.031	2	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	121.9765	0.347	2	121.9472	0.097	4	121.9472	0.097	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|H<1>,4|C<3>}	121.6280	0.000	1	121.9472	0.097	4	121.9472	0.097	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	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[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	122.2080	0.000	1	121.9472	0.097	4	121.9472	0.097	4	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Co<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	135.4815	0.530	2	135.4815	0.281	2	131.2568	5.805	10	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Cr<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	129.6580	1.696	2	129.6580	2.875	2	131.2568	5.805	10	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	131.3515	0.062	2	131.3515	0.004	2	131.2568	5.805	10	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Mn<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	129.5570	0.587	2	129.5570	0.344	2	131.2568	5.805	10	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a]Ni)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](N[5a]N[5a]Ni)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]N[5a]Ni)(C[5a]N[5a]2)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|Ni<6>,1|N<2>,1|N<3>}	C[5a](N[5a]N[5a]Ni)(C[5a]N[5a]2)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	130.2360	0.233	2	130.2360	0.054	2	131.2568	5.805	10	123.0269	12.647	203	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a]){1|N<3>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<3>,4|C<3>}	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>}	122.5590	0.000	2	122.5590	0.000	2	122.5590	0.000	2	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]S[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]S[5a]C){1|H<1>,1|S<2>,4|C<3>}	117.8335	0.821	2	117.8335	0.674	2	118.7453	0.639	7	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]O[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]O[5a])(N[5a]C[5a]){1|H<1>,1|N<3>,5|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|O<2>,2|H<1>,4|C<3>}	119.3890	0.000	1	119.3890	0.000	1	118.7453	0.639	7	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]S[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]S[5a])(N[5a]C[5a]){1|H<1>,1|S<2>,5|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]S[5a]H){1|H<1>,1|S<2>,4|C<3>}	118.9460	0.562	3	118.9460	0.315	3	118.7453	0.639	7	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]S[5a]O)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]S[5a]O)(N[5a]C[5a]){1|S<2>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|O<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|O<2>,1|S<2>,4|C<3>}	119.3230	0.000	1	119.3230	0.000	1	118.7453	0.639	7	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H){2|N<3>,3|C<3>}	119.9250	0.000	1	119.9250	0.000	1	121.1876	1.558	12	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,2|C<3>}	120.0215	1.511	2	120.3080	1.388	3	121.1876	1.558	12	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|S<2>,2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,2|C<3>}	120.8810	0.000	1	120.3080	1.388	3	121.1876	1.558	12	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,5|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){6|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,2|C<3>}	122.8460	0.320	2	121.6814	1.423	7	121.1876	1.558	12	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,2|C<3>}	120.9627	1.058	4	121.6814	1.423	7	121.1876	1.558	12	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Cl<1>,1|N<3>,2|C<3>}	122.2270	0.000	1	121.6814	1.423	7	121.1876	1.558	12	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|Ir<6>,1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]2){1|Ir<6>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,2|C<3>}	121.6320	0.000	1	121.6320	0.000	1	121.1876	1.558	12	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(C[5a]O[5a]O)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(C[5a]O[5a]O){1|H<1>,1|S<2>,3|C<3>}	119.6090	0.000	1	119.6090	0.000	1	119.6090	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|O<1>,2|C<4>,2|N<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<3>,2|C<3>,2|H<1>}	121.3310	0.000	1	121.3310	0.000	1	121.3310	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]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]N[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]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<3>,1|N<3>,3|H<1>}	121.4245	0.177	2	121.4245	0.032	2	121.4245	0.032	2	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a]N[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>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	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>}	120.5390	0.000	1	120.5390	0.000	1	120.5390	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	121.0590	0.000	1	121.0590	0.000	1	121.0590	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a,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[5a]N[5a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,2|C<4>,6|C<3>}	125.6320	0.051	2	125.6320	0.003	2	125.6320	0.003	2	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	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])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(C[5a]N[5a]H)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a]){1|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(C[5a]N[5a]H){3|H<1>,4|C<3>}	124.5580	0.000	1	124.5580	0.000	1	124.5580	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	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]N[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a]C)	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>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>}	126.2580	0.000	1	126.2580	0.000	1	124.6525	5.155	2	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	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])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]H)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,2|N<3>,3|C<3>}	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>}	123.0470	0.000	1	123.0470	0.000	1	124.6525	5.155	2	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a,6]C[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])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[5a]N[5a]2)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|N<3>,2|H<1>,3|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>}	121.1840	0.000	1	121.1840	0.000	1	121.1840	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2{1|C<3>,1|N<2>,2|H<1>}	128.4210	0.000	1	128.4210	0.000	1	128.4210	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>}	119.9970	0.000	1	119.9970	0.000	1	119.9970	0.000	1	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]N[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S){1|C<3>,1|C<4>,1|N<3>}	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>}	120.9100	0.000	1	120.9100	0.000	1	122.4867	2.748	3	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S){1|C<3>,1|C<4>,1|N<3>}	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>}	123.2750	1.329	2	123.2750	1.767	2	122.4867	2.748	3	121.5306	5.661	38	123.3098	10.391	686	125.1232	27.820	847
727	519	727	5:SP2_SP2_SP2	C[5,5a,6]	N[5a]	C[5,5a,6]	3:4:2:	3:3:	3:4:3:	C[5,5a,6]-3:C[5,5,6]-4:N[5a]-2:	C[5,5a,6]-3:N[5a]-3:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]C)(N[5a]N[5a])	N[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]C)	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H)	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]C)(N[5a]N[5a]){4|C<4>,4|H<1>}	N[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]C){1|H<1>,4|C<4>}	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H){2|H<1>,5|C<4>}	114.0110	0.099	2	114.0110	0.010	2	113.3912	1.082	12	113.3912	1.082	12	113.3912	1.082	12	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a,6]	N[5a]	C[5,5a,6]	3:4:2:	3:3:	3:4:3:	C[5,5a,6]-3:C[5,5,6]-4:N[5a]-2:	C[5,5a,6]-3:N[5a]-3:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]C)(N[5a]N[5a])	N[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H)	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]C)(N[5a]N[5a]){1|C<3>,3|C<4>,4|H<1>}	N[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a]){1|C<3>,1|H<1>,1|N<2>,4|C<4>}	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H){1|C<3>,2|H<1>,4|C<4>}	113.3560	1.343	6	113.3560	1.803	6	113.3912	1.082	12	113.3912	1.082	12	113.3912	1.082	12	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a,6]	N[5a]	C[5,5a,6]	3:4:2:	3:3:	3:4:3:	C[5,5a,6]-3:C[5,5,6]-4:N[5a]-2:	C[5,5a,6]-3:N[5a]-3:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]C)(N[5a]N[5a])	N[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]Pt)	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]C[6])	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]C)(N[5a]N[5a]){1|Pt<4>,1|C<3>,3|C<4>,3|H<1>}	N[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]Pt){1|C<3>,4|C<4>}	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]C[6]){1|Pt<4>,1|C<3>,1|N<3>,2|H<1>,4|C<4>}	113.1340	0.782	4	113.1340	0.612	4	113.3912	1.082	12	113.3912	1.082	12	113.3912	1.082	12	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:2:2:	3:2:	3:2:2:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5])	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5]){1|C<3>}	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|C<3>,1|S<2>}	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5]){1|C<3>}	114.5305	1.589	2	114.5305	2.525	2	114.2605	0.273	22	114.2605	0.273	22	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:2:2:	3:2:	3:2:2:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|N<2>,1|S<2>}	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	114.2335	0.400	20	114.2335	0.160	20	114.2605	0.273	22	114.2605	0.273	22	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:2:3:	3:3:	3:3:4:	C[5,5a]-3:N[5a]-2:C[5]-3:	C[5,5a]-3:N[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]N[5a])(C[5]N[5]O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]N[5a])(C[5]N[5]O){1|C<4>,4|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH){1|C<4>,1|H<1>,1|O<1>}	114.2140	0.000	1	114.2140	0.000	1	114.2140	0.000	1	114.2140	0.000	1	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:2:4:	3:3:	3:3:4:	C[5,5a]-3:N[5a]-2:C[5]-4:	C[5,5a]-3:N[5a,6]-3:	C[5a,6]-3:C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a,6]C[5])(N[5a]N[5a,6])(C[5]C[5]HH)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])	C[5,5a](C[5a,6]N[5a,6]O[6])(C[5,5a]N[5a]C[5])(C[5]C[5]HH)	C[5,5a](C[5,5a]C[5a,6]C[5])(N[5a]N[5a,6])(C[5]C[5]HH){1|C<3>,1|O<2>,4|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6]){1|C<3>,1|O<2>,1|W<6>,2|C<4>,2|H<1>}	C[5,5a](C[5a,6]N[5a,6]O[6])(C[5,5a]N[5a]C[5])(C[5]C[5]HH){2|C<3>,4|H<1>}	115.2630	0.000	1	115.2630	0.000	1	115.2630	0.000	1	115.2630	0.000	1	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:2:	C[5,5a]-3:C[5,6a]-3:N[5a]-2:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5,5a]-3:N[5]-2:	C[5,5a](C[5,5a]C[5a,6a]N[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]N[5a])(N[5]C[5,6a])	C[5,5a](C[5,5a]C[5a,6a]N[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]N[5a])(N[5]C[5,6a]){1|H<1>,4|C<3>}	117.9350	0.000	1	117.9350	0.000	1	117.9350	0.000	1	117.8275	0.023	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:2:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(N[5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Si)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]N[5a]C[5])(S[5a]C[5a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(N[5a]C[5a]){1|Si<4>,1|N<2>,1|S<2>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Si){1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]N[5a]C[5])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|N<2>,1|O<1>}	117.7200	0.000	1	117.7200	0.000	1	117.7200	0.000	1	117.8275	0.023	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]N)(N[5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)	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[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]N)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H){1|N<2>,3|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>}	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	112.6230	2.567	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5a]N[5a]P)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(N[5a]N[5a]){1|H<1>,1|P<4>,2|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H){1|O<1>,1|P<4>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5a]N[5a]P){1|O<1>,2|C<3>,2|H<1>}	113.7560	0.000	1	113.7560	0.000	1	113.7560	0.000	1	112.6230	2.567	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:4:2:	C[5,6a]-3:C[5,5a]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(N[5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]N[5])	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]HH)(S[5a]C[5a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(N[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]N[5]){1|N<2>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]HH)(S[5a]C[5a]){1|N<3>,2|C<3>}	117.3920	0.000	1	117.3920	0.000	1	117.3920	0.000	1	117.3920	0.000	1	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:4:3:	C[5,6a]-3:C[5,5a]-3:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]HH)(C[5a]N[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a]){1|C<4>,2|C<3>,4|H<1>}	N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H){2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]HH)(C[5a]N[5a]C){1|H<1>,2|C<3>}	113.4650	0.000	1	113.4650	0.000	1	113.4650	0.000	1	113.4650	0.000	1	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:4:2:	3:2:	3:3:3:	C[5,5a]-3:C[5,6]-4:N[5a]-2:	C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]C[5])(C[5,6]C[6]2O[5])(N[5a]S[5a])	N[5a](C[5,5a]C[5,5a]C[5,6])(S[5a]C[5a])	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5a]C[6a]S[5a])(C[5]O[5]O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5,6]C[6]2O[5])(N[5a]S[5a]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N[5a](C[5,5a]C[5,5a]C[5,6])(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5a]C[6a]S[5a])(C[5]O[5]O){2|C<3>,2|C<4>}	118.9570	0.000	1	118.9570	0.000	1	118.9570	0.000	1	116.4685	12.385	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:4:2:	3:2:	3:3:3:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:O[5a]-2:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]CH)(N[5a]O[5a])	N[5a](C[5,5a]C[5,5a]C[5])(O[5a]C[5a])	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]O[5a]C)(C[5]N[5]O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]CH)(N[5a]O[5a]){1|C<3>,1|C<4>,1|O<1>}	N[5a](C[5,5a]C[5,5a]C[5])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]O[5a]C)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	116.4685	12.385	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:4:2:	3:2:	3:3:4:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:O[5a]-2:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]CH)(N[5a]O[5a])	N[5a](C[5,5a]C[5,5a]C[5])(O[5a]C[5a])	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]O[5a]H)(C[5]N[5]HH)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]CH)(N[5a]O[5a]){1|C<3>,3|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(O[5a]C[5a]){1|N<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]O[5a]H)(C[5]N[5]HH){1|C<3>,1|C<4>,1|H<1>}	114.6290	0.000	1	114.6290	0.000	1	114.6290	0.000	1	114.6290	0.000	1	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:4:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HO)(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)	C[5,5a](C[5,6a]C[6a,6a]C[5,6a])(C[5,5a]N[5a]C[5])(C[5a]N[5a]C)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HO)(N[5a]N[5a]){1|H<1>,3|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>}	C[5,5a](C[5,6a]C[6a,6a]C[5,6a])(C[5,5a]N[5a]C[5])(C[5a]N[5a]C){1|O<2>,2|H<1>,3|C<3>}	113.2800	0.000	1	113.2800	0.000	1	113.2800	0.000	1	113.2800	0.000	1	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:4:2:	3:3:	3:3:4:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]HH)(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C){1|C<4>,1|N<3>,3|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH){1|C<3>,1|C<4>,2|H<1>}	112.9650	0.000	1	112.9650	0.000	1	113.6910	1.054	2	113.6910	1.054	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:4:2:	3:3:	3:3:4:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]HH)(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]HH)(N[5a]N[5a]){1|C<4>,1|S<4>,3|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S){1|C<4>,1|N<3>,3|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH){1|C<4>,1|S<4>,2|H<1>}	114.4170	0.000	1	114.4170	0.000	1	113.6910	1.054	2	113.6910	1.054	2	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	3:4:2:	3:3:	4:3:2:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,6]-4:C[5,5a]-3:N[5a]-2:	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[6a]N[5a])	C[5,5a](C[5,6]C[5,6]C[6]C)(C[5,5a]N[5a]C[5])(N[5a]N[5a])	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(N[5a]N[5a]){1|C<3>,1|H<1>,3|C<4>}	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[6a]N[5a]){2|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,6]C[5,6]C[6]C)(C[5,5a]N[5a]C[5])(N[5a]N[5a]){1|C<3>,2|C<4>,5|H<1>}	110.0115	0.274	4	110.0115	0.075	4	110.0115	0.075	4	110.0115	0.075	4	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,5a]	4:3:2:	3:3:	3:4:2:	C[5,6]-4:C[5,5a]-3:N[5a]-2:	C[5,5a]-3:N[5a]-3:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a](C[5,6]C[5,6]C[6]C)(C[5,5a]N[5a]C[5])(N[5a]N[5a])	N[5a](C[5,5a]C[5,5a]C[5,6])(N[5a]C[6a]N[5a])	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(N[5a]N[5a])	C[5,5a](C[5,6]C[5,6]C[6]C)(C[5,5a]N[5a]C[5])(N[5a]N[5a]){1|C<3>,2|C<4>,5|H<1>}	N[5a](C[5,5a]C[5,5a]C[5,6])(N[5a]C[6a]N[5a]){2|C<3>,4|C<4>}	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(N[5a]N[5a]){1|C<3>,1|H<1>,3|C<4>}	109.6428	0.455	4	109.6428	0.207	4	109.6428	0.207	4	109.6428	0.207	4	113.6775	5.091	44	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5,6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5,6a]-3:N[5a]-2:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,5a]C[5a,6a]N[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]N[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){2|H<1>,3|C<3>}	138.1760	0.000	1	138.1760	0.000	1	138.1760	0.000	1	138.1760	0.000	1	138.1760	0.000	1	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:2:	3:2:2:	C[5a,5a]-3:N[5a]-2:N[5a]-2:	C[5a,5a]-3:O[5a]-2:	C[5a,5a]-3:N[5a]-2:N[5a]-2:	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(O[5a]N[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a]){1|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(O[5a]N[5a]){1|N<2>,1|N<3>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a]){1|C<3>}	110.9805	0.658	2	110.9805	0.433	2	110.9805	0.433	2	113.6483	3.420	7	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:2:	3:2:2:	C[5a,5a]-3:N[5a]-2:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:N[5a]-2:N[5a]-2:	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]S[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]S[5a])2	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]S[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a]){1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]S[5a])2	114.7154	0.198	5	114.7154	0.039	5	114.7154	0.039	5	113.6483	3.420	7	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:2:	3:3:2:	C[5a,5a]-3:N[5a]-2:O[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a](C[5a,5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]O[5a])(S[5a]S[5a])	C[5a,5a](C[5a,5a]N[5a]O[5a])(C[5a]C[5a]C)(S[5a]S[5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a]){1|C<3>,1|O<1>}	N[5a](C[5a,5a]C[5a,5a]O[5a])(S[5a]S[5a]){2|C<3>}	C[5a,5a](C[5a,5a]N[5a]O[5a])(C[5a]C[5a]C)(S[5a]S[5a]){1|O<1>}	123.5320	0.000	1	123.5320	0.000	1	123.5320	0.000	1	123.5320	0.000	1	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:2:	3:3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a]){3|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	119.3950	0.000	1	119.3950	0.000	1	119.3950	0.000	1	119.3950	0.000	1	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:N[5a]-2:	C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-2:N[5a]-2:	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]N[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a]){1|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]N[5a]){1|C<3>,1|O<2>,2|N<2>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]N[5a])(N[5a]O[5a]){1|C<3>}	109.9395	0.442	2	109.9395	0.195	2	109.9395	0.195	2	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	117.7497	0.094	3	118.0301	0.083	9	118.0820	0.208	24	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	118.1703	0.241	6	118.0301	0.083	9	118.0820	0.208	24	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	118.0418	0.471	13	118.0311	0.206	14	118.0820	0.208	24	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){2|C<3>,2|N<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	117.8930	0.000	1	118.0311	0.206	14	118.0820	0.208	24	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[6])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[6]){1|N<2>,3|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	119.2600	0.000	1	119.2600	0.000	1	118.0820	0.208	24	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<1>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|H<1>,1|O<1>}	116.5520	0.000	1	116.5520	0.000	1	116.8965	0.237	2	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:2:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|I<1>,1|O<1>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|I<1>,1|O<1>}	117.2410	0.000	1	117.2410	0.000	1	116.8965	0.237	2	117.4157	4.748	28	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:2:2:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,3|H<1>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	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>}	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:2:	C[5a,5a]-3:C[5a,6]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6]-3:N[5a]-2:	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a])	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a]){1|Ga<5>,1|C<3>,1|N<2>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a]){1|Ga<5>,1|C<3>,1|N<2>}	115.2291	0.485	16	115.2291	0.236	16	115.2291	0.236	16	115.1794	0.181	23	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a]){1|N<2>,1|V<5>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a]){1|N<2>,1|V<5>}	115.0659	0.232	7	115.0659	0.054	7	115.0659	0.054	7	115.1794	0.181	23	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]N[5a]O)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>,1|O<1>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a]){1|N<2>,1|O<1>,2|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]N[5a]O){1|N<3>}	109.2985	0.271	2	109.2985	0.073	2	109.2985	0.073	2	115.0316	9.822	18	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:	C[5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]N[5a]C)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a]){1|C<4>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>}	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]N[5a]C){3|C<3>}	114.3662	0.339	11	114.3662	0.115	11	114.3662	0.115	11	115.0316	9.822	18	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[5a,5a]-3:	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])	C[5a,5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a]){4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>}	C[5a,5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[5a,5a]N[5a]2){5|C<3>}	114.3930	0.000	1	114.3930	0.000	1	114.3930	0.000	1	115.0316	9.822	18	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a]){1|C<2>,1|C<4>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C){1|C<4>}	119.6370	0.000	1	119.8877	0.138	4	119.8877	0.138	4	115.0316	9.822	18	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a]){1|C<3>,1|C<4>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C){1|C<4>}	119.9713	0.406	3	119.8877	0.138	4	119.8877	0.138	4	115.0316	9.822	18	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a]){1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){3|C<3>}	116.0610	0.000	1	116.0610	0.000	1	115.9525	0.024	2	115.9525	0.024	2	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){3|C<3>}	115.8440	0.000	1	115.8440	0.000	1	115.9525	0.024	2	115.9525	0.024	2	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	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])(C[5a]S[5a]Br)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|N<2>}	118.8795	0.317	2	118.8795	0.101	2	118.5056	0.767	25	118.5056	0.767	25	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	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])(C[5a]S[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	119.6237	0.114	7	119.6237	0.013	7	118.5056	0.767	25	118.5056	0.767	25	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	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])(C[5a]S[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	118.0320	0.240	4	118.0320	0.058	4	118.5056	0.767	25	118.5056	0.767	25	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	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])(C[5a]S[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	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>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Si){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|C<4>,1|N<2>}	117.8881	0.675	10	117.8881	0.456	10	118.5056	0.767	25	118.5056	0.767	25	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	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])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[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]){1|N<2>,1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|N<2>,3|C<3>}	118.0520	0.000	1	118.0520	0.000	1	118.5056	0.767	25	118.5056	0.767	25	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	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])(C[5a]S[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[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]){1|Si<4>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Si){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|Si<4>,1|N<2>,2|C<3>}	118.4530	0.000	1	118.4530	0.000	1	118.5056	0.767	25	118.5056	0.767	25	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]N[5a,6a]C[6a])	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)	C[5a,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<3>,4|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>}	111.7490	0.000	1	111.7490	0.000	1	111.7490	0.000	1	111.6743	0.105	3	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6]-3:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	C[5a,5a](C[5a,5a]N[5a,6]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]N[5a,6]C[6])	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,5a](C[5a,5a]N[5a,6]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6]){1|H<1>,5|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]N[5a,6]C[6]){1|H<1>,1|N<3>,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>}	111.9550	0.000	1	111.9550	0.000	1	111.9550	0.000	1	111.6743	0.105	3	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]N[5a,6a]C[6a])	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,5a](C[5a,5a]N[5a,6a]N[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a,6a]){1|H<1>,5|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<3>,4|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>}	111.3190	0.000	1	111.3190	0.000	1	111.3190	0.000	1	111.6743	0.105	3	116.3968	6.913	109	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6,6]	N[5a]	C[5a,6,6]	3:4:2:	3:3:	3:4:2:	C[5a,6,6]-3:C[3x6]-4:N[5a]-2:	C[5a,6,6]-3:N[5a]-3:	C[5a,6,6]-3:C[3x6]-4:N[5a]-2:	C[5a,6,6](C[5a,6,6]C[3x6]N[5a])(C[3x6]C[6,6,6a]2H)(N[5a]N[5a])	N[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[6a]N[5a])	C[5a,6,6](C[5a,6,6]C[3x6]N[5a])(C[3x6]C[6,6,6a]2H)(N[5a]N[5a])	C[5a,6,6](C[5a,6,6]C[3x6]N[5a])(C[3x6]C[6,6,6a]2H)(N[5a]N[5a]){1|H<1>,5|C<3>}	N[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6,6](C[5a,6,6]C[3x6]N[5a])(C[3x6]C[6,6,6a]2H)(N[5a]N[5a]){1|H<1>,5|C<3>}	109.7434	0.436	12	109.7434	0.190	12	109.7434	0.190	12	109.7434	0.190	12	109.7434	0.190	12	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6,6]	3:2:3:	3:3:	3:3:3:	C[5a,6,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a,6]-3:N[6,6]-3:	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)	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,6](C[5a,6,6]N[5a,6]N[6,6])(N[5a]C[5a])(C[6]N[6]N){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H){1|C<4>,1|N<2>,2|N<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>}	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	111.0770	2.125	5	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6,6]	3:3:2:	3:2:	3:3:4:	C[5a,6,6]-3:C[6,6a]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6,6]-4:	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6,6]C[6,6a])(O[5a]C[5a,6])	C[5a,6,6](C[5a,6]C[6,6a]N[5a])(C[5a,6]O[5a]C[6])(C[6,6]C[6]2O)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(N[5a]O[5a]){2|C<4>,2|O<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6,6]C[6,6a])(O[5a]C[5a,6]){2|C<3>,2|C<4>}	C[5a,6,6](C[5a,6]C[6,6a]N[5a])(C[5a,6]O[5a]C[6])(C[6,6]C[6]2O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	111.1540	0.000	1	111.1540	0.000	1	111.7265	0.656	2	111.7265	0.656	2	111.0770	2.125	5	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6,6]	3:3:2:	3:2:	3:3:4:	C[5a,6,6]-3:C[6,6a]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6,6]-4:	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6,6]C[6,6a])(O[5a]C[5a,6])	C[5a,6,6](C[5a,6]C[6,6a]N[5a])(C[5a,6]O[5a]C[6])(C[6,6]C[6]O[6]H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(N[5a]O[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6,6]C[6,6a])(O[5a]C[5a,6]){2|C<3>,2|C<4>}	C[5a,6,6](C[5a,6]C[6,6a]N[5a])(C[5a,6]O[5a]C[6])(C[6,6]C[6]O[6]H){1|C<4>,2|C<3>,4|H<1>}	112.2990	0.000	1	112.2990	0.000	1	111.7265	0.656	2	111.7265	0.656	2	111.0770	2.125	5	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6,6]	3:4:2:	3:2:	4:3:3:	C[5a,6,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[6,6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6,6]HH)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])	C[5a,6,6](C[6,6]C[6,6]C[6]C)(C[5a,6]N[5a]C[6])(C[5a,6]O[5a]C[6])	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6,6]HH)(N[5a]O[5a]){1|H<1>,5|C<4>}	N[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6]){2|H<1>,3|C<4>}	C[5a,6,6](C[6,6]C[6,6]C[6]C)(C[5a,6]N[5a]C[6])(C[5a,6]O[5a]C[6]){1|O<2>,3|C<4>,6|H<1>}	111.6790	0.095	2	111.6790	0.009	2	111.6790	0.009	2	111.6790	0.009	2	111.0770	2.125	5	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a,6a]-3:C[6,6a]-3:	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a]C)	C[5a,6,6a](C[5a,6]C[6,6a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a]C){4|C<3>}	C[5a,6,6a](C[5a,6]C[6,6a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	110.3244	0.278	5	110.3244	0.077	5	110.3244	0.077	5	110.3244	0.077	5	110.5815	0.458	6	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6,6a]	3:4:2:	3:2:	3:3:3:	C[5a,6,6a]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6]HH)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[5a,6]N[5a]C[6])(C[6,6a]C[6a]C[6])	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6]HH)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a]){1|C<4>,2|C<3>,2|H<1>}	C[5a,6,6a](C[5a,6a]C[6a]O[5a])(C[5a,6]N[5a]C[6])(C[6,6a]C[6a]C[6]){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	111.8670	0.000	1	111.8670	0.000	1	111.8670	0.000	1	111.8670	0.000	1	110.5815	0.458	6	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:2:	3:2:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]){3|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N){1|C<3>,1|O<1>}	108.4080	0.000	1	108.4080	0.000	1	108.4080	0.000	1	108.4080	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-2:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|C<3>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a]){1|C<3>,1|N<2>}	109.7920	0.000	1	109.7920	0.000	1	109.7920	0.000	1	109.7920	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:2:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O){1|C<3>,1|H<1>}	109.7800	0.489	8	109.7800	0.239	8	109.7800	0.239	8	109.7800	0.239	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-2:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C){1|H<1>,2|C<2>}	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>}	107.0010	0.000	1	107.0010	0.000	1	107.0010	0.000	1	107.0010	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Zn)(C[6]C[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]){1|Zn<5>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6]){1|Zn<5>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Zn)(C[6]C[6]H){1|H<1>,2|C<3>}	105.7850	0.000	1	105.7850	0.000	1	105.7850	0.000	1	107.7351	6.332	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Cu)(C[6]N[6]S)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|Cu<4>,1|N<3>,1|S<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Cu<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Cu)(C[6]N[6]S){1|C<3>,2|H<1>}	107.7530	0.000	1	107.7530	0.000	1	106.8324	1.817	5	107.7351	6.332	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){2|H<1>,3|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|H<1>,2|C<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>}	106.1370	0.000	1	106.1370	0.000	1	106.8324	1.817	5	107.7351	6.332	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|N<3>,1|S<1>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|H<1>,2|C<3>}	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>}	107.7090	0.697	2	107.7090	0.486	2	106.8324	1.817	5	107.7351	6.332	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ru)(C[6]N[6]S)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|Ru<9>,1|H<1>,1|S<2>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Ru<9>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ru)(C[6]N[6]S){1|C<3>,2|H<1>}	104.8540	0.000	1	104.8540	0.000	1	106.8324	1.817	5	107.7351	6.332	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6a]-3:C[5a,6]-3:	N[5a,6a]-3:C[5,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6]N[5a,6a]C[5,6])(N[5a]C[5a,6a])(O[6]B[6])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])	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,6](C[5a,6]N[5a,6a]C[5,6])(N[5a]C[5a,6a])(O[6]B[6]){1|N<3>,2|F<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6]){1|B<4>,1|H<1>,3|C<3>}	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>}	110.9670	2.879	2	110.9670	8.291	2	110.9670	8.291	2	107.7351	6.332	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(C[6]C[6]CC)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(C[6]C[6]CC){1|C<2>,1|C<3>,1|H<1>}	114.5085	1.071	2	114.5085	1.148	2	114.5085	1.148	2	114.3610	0.639	3	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6a]-3:C[5a,6]-3:	N[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a,6a]C[6])(N[5a]C[5a,6a])(O[6]C[6,6a])	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6]C[5a,6]O[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)	C[5a,6](C[5a,6]N[5a,6a]C[6])(N[5a]C[5a,6a])(O[6]C[6,6a]){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6]C[5a,6]O[6]){1|C<4>,4|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>}	114.0660	0.000	1	114.0660	0.000	1	114.0660	0.000	1	114.3610	0.639	3	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:4:2:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a])	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a])(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	119.8555	0.308	2	119.4355	0.274	4	119.4355	0.274	4	119.4355	0.274	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:4:2:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a])	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a])(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	119.1220	0.000	1	119.4355	0.274	4	119.4355	0.274	4	119.4355	0.274	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:4:2:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a])	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a])(O[6]C[6]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	118.9090	0.000	1	119.4355	0.274	4	119.4355	0.274	4	119.4355	0.274	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>}	114.9440	0.000	1	114.9440	0.000	1	114.9700	0.053	4	114.9700	0.053	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>}	114.9787	0.282	3	114.9787	0.080	3	114.9700	0.053	4	114.9700	0.053	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[5,6])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6]C[5]2)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[5,6]){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]2)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|H<1>,2|O<1>,4|C<3>}	114.1310	0.000	1	114.1310	0.000	1	114.6553	0.136	6	114.6553	0.136	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6,6])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)	C[5a,6](C[5,6]C[6,6]C[5]2)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6,6]){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a,6](C[5,6]C[6,6]C[5]2)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|H<1>,2|O<1>,4|C<3>}	115.1640	0.000	1	115.1640	0.000	1	114.6553	0.136	6	114.6553	0.136	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6a]2C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a,6](C[5,6]C[5,6a]2C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,1|H<1>,1|N<2>,4|C<3>}	114.8420	0.000	1	114.8420	0.000	1	114.6553	0.136	6	114.6553	0.136	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:2:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	114.5983	0.228	3	114.5983	0.052	3	114.6553	0.136	6	114.6553	0.136	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:2:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N){1|C<3>,1|O<1>}	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]){3|N<3>}	111.2640	0.000	1	111.2640	0.000	1	111.2640	0.000	1	111.2640	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:2:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N){1|C<3>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]H){1|N<2>,2|N<3>}	109.7720	0.000	1	109.7720	0.000	1	109.7720	0.000	1	110.0060	0.110	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:2:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]H){1|N<2>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N){1|C<3>,1|H<1>}	110.2400	0.000	1	110.2400	0.000	1	110.2400	0.000	1	110.0060	0.110	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N){1|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|C<4>,1|N<3>,2|N<2>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,1|N<3>}	109.0224	0.273	5	109.0224	0.075	5	109.1438	0.148	6	109.1438	0.148	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|H<1>,1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6]){3|N<3>}	109.7510	0.000	1	109.7510	0.000	1	109.1438	0.148	6	109.1438	0.148	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]C[6]C)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	108.8920	0.000	1	108.8920	0.000	1	108.6757	0.090	3	108.6757	0.090	3	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]C[6]C)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	108.8010	0.000	1	108.8010	0.000	1	108.6757	0.090	3	108.6757	0.090	3	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]C[6]H)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]C[6]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6]HH){3|C<3>,3|H<1>}	108.3340	0.000	1	108.3340	0.000	1	108.6757	0.090	3	108.6757	0.090	3	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:2:	4:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:O[5a]-2:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]O[5a])(C[6]C[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])	C[5a,6](C[6,6]N[6,6]C[6]2)(C[5a,6]N[5a]C[6])(N[5a]O[5a])	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]O[5a])(C[6]C[6]N){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>}	C[5a,6](C[6,6]N[6,6]C[6]2)(C[5a,6]N[5a]C[6])(N[5a]O[5a]){1|O<1>,2|N<3>,4|C<3>}	108.9570	0.000	1	108.9570	0.000	1	108.9570	0.000	1	108.9570	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:2:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O){1|C<3>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|O<1>,2|N<2>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	108.4377	0.579	8	108.4377	0.335	8	108.4377	0.335	8	108.4377	0.335	8	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:2:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:O[5a]-2:C[6]-3:	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(C[6]C[6]H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(O[5a]C[5a])(C[6]C[6]H)	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|C<2>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(O[5a]C[5a])(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	108.6360	0.000	1	108.6360	0.000	1	108.6360	0.000	1	110.4080	6.280	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:2:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:O[5a]-2:C[6]-3:	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(N[6]C[6]O)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]O[5a]N)	C[5a,6](C[5a,6]N[5a]N[6])(O[5a]C[5a])(C[6]C[6]C)	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(N[6]C[6]O){1|C<3>,1|N<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]O[5a]N){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(O[5a]C[5a])(C[6]C[6]C){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	112.1800	0.000	1	112.1800	0.000	1	112.1800	0.000	1	110.4080	6.280	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a]C[5a])(C[6]C[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a]C[5a])(C[6]C[6]O){1|O<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S[5a]){1|O<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a]){1|N<2>,1|O<1>,3|C<3>}	115.9030	0.000	1	115.9030	0.000	1	115.3970	0.544	3	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a]C[5a])(C[6]C[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(N[5a]C[5a])(C[6]C[6]O){1|Si<4>,1|C<3>,1|O<1>,1|S<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a]){1|Si<4>,1|N<2>,1|O<1>,2|C<3>}	115.1440	0.839	2	115.1440	0.703	2	115.3970	0.544	3	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|N<2>,1|N<3>,2|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>}	111.0620	0.000	1	111.0620	0.000	1	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<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>}	110.7949	0.571	11	110.7482	0.264	14	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<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>}	110.5770	0.180	3	110.7482	0.264	14	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(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,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<3>}	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>}	110.8536	0.423	7	110.8536	0.179	7	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<1>,1|N<2>,1|N<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>}	114.8670	0.000	1	110.9589	0.788	32	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|N<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>}	111.2165	0.245	2	110.9589	0.788	32	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|N<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>}	110.7982	0.552	28	110.9589	0.788	32	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	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>}	111.0350	0.000	1	110.9589	0.788	32	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Pt)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Pt<4>,1|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|Pt<4>,1|N<3>,2|N<2>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Pt)(N[6]C[6]){1|N<2>,1|N<3>,2|H<1>}	106.2630	0.000	1	106.2630	0.000	1	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<2>}	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>}	111.0330	0.158	2	111.0330	0.025	2	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(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,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|O<1>,2|N<2>}	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>}	110.4463	0.522	3	110.4463	0.272	3	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]S)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]S){1|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>,1|S<1>}	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>}	110.4695	0.252	2	110.4695	0.064	2	110.7871	0.849	62	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]N[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]N[6]N){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a]){1|N<2>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]N[6])(N[5a]N[5a]){1|N<2>,1|N<3>,3|C<3>}	109.9880	0.000	1	109.9880	0.000	1	109.9880	0.000	1	110.9846	1.765	66	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a,6]C[6])(N[5a]C[5a,6])(C[6]C[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])	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](C[5a,6]N[5a,6]C[6])(N[5a]C[5a,6])(C[6]C[6]O){1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6]){1|O<1>,2|C<3>,2|C<4>,2|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>}	111.5210	0.000	1	111.5210	0.000	1	111.5210	0.000	1	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|C<3>,1|O<1>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|C<4>,2|H<1>}	106.7390	0.000	1	106.7390	0.000	1	106.7390	0.000	1	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]C)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]C){1|C<3>,2|H<1>,2|O<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|H<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>}	111.8170	0.000	1	111.8170	0.000	1	110.8627	0.360	6	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]O){1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C){1|C<4>,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>}	110.9067	0.273	3	110.9067	0.075	3	110.8627	0.360	6	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]N[6]N){1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|H<1>,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>}	110.0510	0.000	1	110.3195	0.144	2	110.8627	0.360	6	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]N[6]N){1|N<2>,1|N<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|H<1>,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>}	110.5880	0.000	1	110.3195	0.144	2	110.8627	0.360	6	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]O)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<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>}	109.3560	0.000	1	109.3560	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|N<2>,1|N<3>,2|C<3>}	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>}	109.9770	0.000	1	109.9770	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]Br)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ir)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Br<1>,1|Ir<6>,1|C<3>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]Br){1|H<1>,1|N<3>,2|N<2>}	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>}	110.5040	0.000	1	110.5040	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Cd)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Cd<6>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<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>}	110.2185	0.278	2	110.2185	0.077	2	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Co)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Co<5>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<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>}	110.6090	0.000	1	110.6090	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pd)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Pd<4>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<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>}	110.6443	0.252	3	110.6443	0.063	3	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pt)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Pt<4>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<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>}	110.1390	0.000	1	110.1390	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Rh)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Rh<6>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<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>}	110.4410	0.000	1	110.4410	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Co)(N[6]C[6]Co)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){2|Co<6>,1|C<3>,1|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|Co<6>,1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Co)(N[6]C[6]Co){1|N<2>,1|N<3>,2|H<1>}	109.1790	0.000	1	109.1790	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Ru<6>,1|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|N<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>}	110.6360	0.000	1	110.6360	0.000	1	110.2470	0.257	13	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]N[6]C)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]N[6]C)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]N[6]C){1|C<3>,1|N<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a]){1|N<2>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]N[6]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	112.4300	0.000	1	112.4300	0.000	1	112.4300	0.000	1	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Cl)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Cl<1>,1|Ir<6>,1|N<3>,1|O<1>,1|O<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Cl){1|Ir<6>,1|C<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O){1|Cl<1>,1|C<3>,2|C<4>}	113.3760	0.000	1	113.3760	0.000	1	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Rh<6>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>,2|C<4>}	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>}	112.7560	0.000	1	112.7560	0.000	1	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Sn)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Sn<6>,1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Sn<6>,1|C<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Sn)(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>}	111.9260	0.000	1	111.9260	0.000	1	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]I)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Ir<6>,1|I<1>,1|N<3>,1|O<1>,1|O<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]I){1|Ir<6>,1|C<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O){1|C<3>,1|I<1>,2|C<4>}	110.8800	0.105	2	110.8800	0.011	2	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<4>,2|H<1>,2|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	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>}	112.2800	0.000	1	112.2800	0.000	1	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|N<2>,1|N<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	111.9253	1.616	16	111.9410	2.115	20	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|N<2>,2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	112.1360	0.000	1	111.9410	2.115	20	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|O<1>,2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	111.5975	0.431	2	111.9410	2.115	20	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){2|N<2>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	112.6850	0.000	1	111.9410	2.115	20	111.9584	1.811	26	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|N<3>,1|O<1>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]O){1|C<3>,3|H<1>}	113.5640	0.000	1	113.5640	0.000	1	113.4965	0.009	2	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]Os)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C[5])(C[6]C[6]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|Os<9>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]Os){1|H<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C[5])(C[6]C[6]H){1|Os<9>,1|C<3>,2|H<1>,2|N<3>}	113.4290	0.000	1	113.4290	0.000	1	113.4965	0.009	2	111.3398	2.218	50	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(C[6]C[6]CH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(C[6]C[6]CH){2|C<3>,3|H<1>}	115.8170	0.000	1	115.8170	0.000	1	114.9720	1.428	2	114.9720	1.428	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){2|H<1>,4|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H){1|C<2>,2|H<1>,5|C<3>}	114.1270	0.000	1	114.1270	0.000	1	114.9720	1.428	2	114.9720	1.428	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:4:2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:O[5a]-2:	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(C[6]C[6]O)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]HH)(O[5a]C[5a])	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(C[6]C[6]O){1|C<3>,1|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a]){1|O<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]HH)(O[5a]C[5a]){1|C<3>,1|O<1>,3|C<4>}	109.4715	0.373	2	109.4715	0.139	2	109.4715	0.139	2	109.4715	0.139	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:2:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[6]-2:N[5a]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a]){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]S[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]S[5a]){1|O<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]S[5a]){1|O<1>,2|C<3>}	113.4168	0.449	8	113.4168	0.201	8	113.4168	0.201	8	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){2|C<3>,3|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){2|C<3>,3|N<2>}	109.6180	0.013	2	109.6180	0.000	2	109.8768	0.177	10	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){1|C<3>,1|H<1>,3|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	109.9550	0.588	2	109.9550	0.346	2	109.8768	0.177	10	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a]){1|N<2>,4|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a]){1|N<2>,4|C<3>}	109.9595	0.161	2	109.9595	0.026	2	109.8768	0.177	10	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){1|C<3>,1|H<1>,3|N<2>}	109.5880	0.434	2	109.5880	0.188	2	109.8768	0.177	10	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a]){1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(O[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a]){1|C<4>,1|N<3>,2|H<1>}	110.2635	0.640	2	110.2635	0.410	2	109.8768	0.177	10	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a])	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a]){1|C<3>,1|F<1>,1|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a]){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	121.1915	0.218	2	121.1915	0.048	2	122.1813	10.442	6	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[6,6]C)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a])	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[6,6]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a]){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	122.6763	4.051	4	122.6763	16.408	4	122.1813	10.442	6	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:2:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:O[6]-2:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]O[6])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(N[5a]N[5a]C)(O[6]C[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]O[6])(N[5a]N[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(N[5a]N[5a]C)(O[6]C[6]){2|C<3>,2|H<1>}	108.2080	0.000	1	108.2080	0.000	1	108.2080	0.000	1	113.8959	27.618	25	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a]){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a]C){1|O<1>,2|C<3>}	109.4030	0.000	1	109.4030	0.000	1	109.4030	0.000	1	109.5889	1.830	13	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[5a,6]O)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)(N[5a]N[5a]){1|N<2>,1|O<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[5a,6]O){1|N<3>,1|O<1>,3|C<3>}	109.1630	0.256	10	109.1630	0.065	10	109.2042	0.078	11	109.5889	1.830	13	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6,6a]O)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a]){1|O<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6,6a]O){1|O<1>,4|C<3>}	109.6160	0.000	1	109.6160	0.000	1	109.2042	0.078	11	109.5889	1.830	13	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	N[5a,6]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a]C[6])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]N[5a,6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a]O[5a]O)(C[6]C[6]N)	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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(O[5a]N[5a]){1|N<2>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a]O[5a]O)(C[6]C[6]N){1|C<3>,1|N<2>,1|N<3>}	114.0070	0.000	1	114.0070	0.000	1	114.0070	0.000	1	109.5889	1.830	13	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(O[5a]C[5a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]O[5a]C)(C[6]O[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]O[5a]){1|C<4>,1|F<1>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(O[5a]C[5a]){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]O[5a]C)(C[6]O[6]HH){2|C<3>}	112.5860	0.000	1	112.5055	0.013	2	112.5055	0.013	2	112.5055	0.013	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(O[5a]C[5a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]O[5a]C)(C[6]O[6]HH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]O[5a]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(O[5a]C[5a]){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]O[5a]C)(C[6]O[6]HH){2|C<3>}	112.4250	0.000	1	112.5055	0.013	2	112.5055	0.013	2	112.5055	0.013	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:2:2:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:S[6]-2:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]S[5a]S[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]S[5a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(S[5a]C[5a])(S[6]S[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]S[5a]S[6])(N[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]S[5a]){1|S<2>,4|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(S[5a]C[5a])(S[6]S[6]){3|C<3>}	114.5730	0.000	1	114.5730	0.000	1	114.5730	0.000	1	114.5730	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:2:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]N[6])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]N[6])(N[5a]N[5a]){1|N<2>,1|N<3>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a])(C[6]N[6]N){1|C<4>,1|N<2>,2|C<3>}	108.6380	0.000	1	108.6380	0.000	1	108.6380	0.000	1	108.6380	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[5,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5,6]-3:S[5a]-2:	C[5a,6](C[5a,6]C[5,6]S[5a])(C[5,6]C[5,6]N[5])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]S[5a])	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5,6]C[5,6]N[5])(S[5a]C[5a])	C[5a,6](C[5a,6]C[5,6]S[5a])(C[5,6]C[5,6]N[5])(N[5a]C[5a]){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]S[5a]){1|C<4>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5,6]C[5,6]N[5])(S[5a]C[5a]){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	114.9000	0.000	1	114.9000	0.000	1	114.9000	0.000	1	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|N<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>}	110.7850	0.000	1	110.7850	0.000	1	110.7850	0.000	1	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[6]-3:S[5a]-2:	C[5a,6](C[5a,6]S[5a]N[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]S[5a])	C[5a,6](C[5a,6]C[6,6]N[5a])(N[6]C[6a]B[6])(S[5a]C[5a])	C[5a,6](C[5a,6]S[5a]N[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a]){1|B<4>,1|H<1>,4|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]S[5a]){1|N<2>,2|C<3>,2|N<3>}	C[5a,6](C[5a,6]C[6,6]N[5a])(N[6]C[6a]B[6])(S[5a]C[5a]){1|N<3>,2|F<1>,4|C<3>}	115.2630	0.000	1	115.2630	0.000	1	115.2630	0.000	1	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6,6a]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[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])	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[6a]N[5a]){1|N<3>,4|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>}	107.3510	0.000	1	107.3510	0.000	1	107.3510	0.000	1	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]N[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]N[6])(N[5a]C[5a]){1|Rh<8>,1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<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>}	110.1250	0.000	1	110.1250	0.000	1	110.1250	0.000	1	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	108.8310	0.304	2	108.8310	0.092	2	108.9153	0.045	4	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	108.9995	0.117	2	108.9995	0.014	2	108.9153	0.045	4	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	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](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	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,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>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,3|C<3>}	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>}	128.3580	0.238	2	128.3580	0.056	2	128.3580	0.056	2	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6,6a]-3:N[5a]-2:	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](C[5a,6]C[5a,6]N[5a,6])(N[5a]C[6a]N[5a])	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(N[5a]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]){1|N<2>,4|C<3>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(N[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,4|C<3>}	111.7490	0.000	1	111.7490	0.000	1	111.7490	0.000	1	113.5458	53.679	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a,6]C[6])(C[6]C[5a,6]O)(N[5a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a,6]N[5a]C[6])(C[6]C[5a,6]O)	C[5a,6](C[5a,6]N[5a,6]C[6])(C[6]C[5a,6]O)(N[5a]C[5a,6]){1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6]){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(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>}	112.8550	0.000	1	112.8550	0.000	1	112.8550	0.000	1	110.9936	0.448	22	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]){1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C){1|C<4>,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>}	111.3457	0.404	3	111.3457	0.163	3	110.9104	0.393	8	110.9936	0.448	22	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]Fe)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]){1|Fe<6>,1|O<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6]){1|Fe<6>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]Fe){1|O<1>,3|C<3>}	110.6492	0.616	5	110.6492	0.380	5	110.9104	0.393	8	110.9936	0.448	22	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(C[6]N[5a,6]O)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(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,6](C[5a,6]N[5a]N[6])(C[6]N[5a,6]O)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|O<1>,2|N<3>}	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>}	110.1000	0.000	1	110.1000	0.000	1	110.1000	0.000	1	110.9936	0.448	22	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6]Pt)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6]Pt)(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Pt<4>,1|C<4>,2|C<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>}	111.2300	0.000	1	111.2300	0.000	1	111.2300	0.000	1	110.9936	0.448	22	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a]){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C){1|C<4>,2|C<3>,2|O<1>}	110.9133	0.488	10	110.9133	0.238	10	110.9447	0.225	11	110.9936	0.448	22	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]H)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]H){1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C){1|H<1>,2|O<1>,4|C<3>}	111.2590	0.000	1	111.2590	0.000	1	110.9447	0.225	11	110.9936	0.448	22	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a]C[6])(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]){1|C<4>,3|C<3>,4|H<1>}	N[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,3|H<1>}	112.2970	0.000	1	112.2970	0.000	1	112.2970	0.000	1	112.2970	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:4:2:	C[5a,6]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]C[6])	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5a]C[5a])	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(N[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]C[6]){1|H<1>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	116.7090	0.000	1	116.7090	0.000	1	116.7090	0.000	1	116.6335	0.309	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:4:2:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-4:S[5a]-2:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[6,6]S[5a])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6]2O[6])(S[5a]C[5a])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[6,6]S[5a])(N[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6]2O[6])(S[5a]C[5a]){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	117.3910	0.000	1	117.3910	0.000	1	117.3910	0.000	1	116.6335	0.309	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:4:2:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]S[5a]C[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH)(S[5a]C[5a])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]S[5a]C[6])(N[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	116.2170	0.006	2	116.2170	0.000	2	116.2170	0.000	2	116.6335	0.309	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	4:3:3:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6]H)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6]H)(N[5a]N[5a]){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	113.5285	0.052	2	113.5285	0.003	2	113.5285	0.003	2	113.7034	0.032	5	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:3:2:	3:3:	4:3:3:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[6]C[6,6]H)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5a]C[6])(N[6]C[6,6]H)(N[5a]N[5a]){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){2|H<1>,4|C<3>}	113.8200	0.111	3	113.8200	0.012	3	113.8200	0.012	3	113.7034	0.032	5	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:3:3:	C[5a,6]-3:C[6,6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6]O)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])	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,6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6]O)(N[5a]N[5a]){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a]){1|N<3>,1|O<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>}	107.5400	0.000	1	107.5400	0.000	1	107.5400	0.000	1	110.5874	10.642	5	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]S[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]I)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]S[6]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,1|I<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]I){1|C<3>,1|S<2>,2|H<1>}	109.5820	0.000	1	109.5820	0.000	1	109.5820	0.000	1	110.5874	10.642	5	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]O[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]O[6]HH)(N[5a]N[5a]){3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a]){1|O<2>,3|H<1>,4|C<3>}	110.3110	0.000	1	110.3110	0.000	1	109.8425	0.439	2	110.5874	10.642	5	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]S[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]S[6]HH)(N[5a]N[5a]){3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a]){1|S<2>,3|H<1>,4|C<3>}	109.3740	0.000	1	109.3740	0.000	1	109.8425	0.439	2	110.5874	10.642	5	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]S[5a])(C[6]O[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]S[5a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]S[5a])(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	116.1300	0.000	1	116.1300	0.000	1	116.1300	0.000	1	110.5874	10.642	5	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[6a]N[5a])(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	109.3300	0.000	1	109.3300	0.000	1	109.3300	0.000	1	111.0925	6.213	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]O[6]H)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]O[6]H)(N[5a]O[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH){1|C<3>,1|O<2>,3|H<1>}	112.8550	0.000	1	112.8550	0.000	1	112.8550	0.000	1	111.0925	6.213	2	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:4:2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]CC)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]CC)(N[5a]O[5a]){2|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a]){4|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(N[5a]O[5a]){5|C<4>}	109.1670	0.153	2	109.1670	0.023	2	110.0150	1.022	4	110.0150	1.022	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:4:2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]CC)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(N[5a]O[5a]){5|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a]){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]CC)(N[5a]O[5a]){2|C<4>,3|H<1>}	110.8630	0.407	2	110.8630	0.166	2	110.0150	1.022	4	110.0150	1.022	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	3:4:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]O[5a]C)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a]){2|H<1>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]O[5a]C){1|C<4>,3|C<3>,3|H<1>}	112.3810	0.000	1	112.3810	0.000	1	112.3810	0.000	1	112.3810	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:2:	4:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-2:	C[3,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]C[3,6]N[5a])(C[6]C[6]HO)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])	C[5a,6](C[3,6]C[3]C[6]O[3])(C[5a,6]N[5a]C[6])(N[5a]N[5a]C)	C[5a,6](C[5a,6]C[3,6]N[5a])(C[6]C[6]HO)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	C[5a,6](C[3,6]C[3]C[6]O[3])(C[5a,6]N[5a]C[6])(N[5a]N[5a]C){1|C<4>,1|O<2>,5|H<1>}	109.3360	0.000	1	109.3360	0.000	1	109.3360	0.000	1	109.3360	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:2:	C[5a,6]-3:C[5,6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(N[5a]C[5a]){1|S<2>,2|C<3>,2|C<4>,2|O<2>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a]){1|C<4>,1|S<2>,2|C<3>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|O<2>}	116.0945	0.291	4	116.0945	0.085	4	115.9369	0.092	8	115.4428	4.156	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:2:	C[5a,6]-3:C[5,6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]C)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(N[5a]C[5a]){1|S<2>,2|C<3>,2|C<4>,2|O<2>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]C){1|C<3>,1|C<4>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|O<2>}	115.7793	0.253	4	115.7793	0.064	4	115.9369	0.092	8	115.4428	4.156	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-3:S[5a]-2:	C[5a,6](C[5a,6]C[6,6]S[5a])(C[6]C[6]HH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]C[6])(S[5a]C[5a])	C[5a,6](C[5a,6]C[6,6]S[5a])(C[6]C[6]HH)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]C[6])(S[5a]C[5a]){1|C<3>,3|H<1>,4|C<4>}	116.2597	0.235	3	116.2597	0.055	3	116.2597	0.055	3	115.4428	4.156	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6](C[5a,6]C[6,6a]O[5a])(C[6]O[6]HH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(O[5a]C[5a])	C[5a,6](C[5a,6]C[6,6a]O[5a])(C[6]O[6]HH)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(O[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>,4|H<1>}	109.0390	0.000	1	109.0390	0.000	1	109.0390	0.000	1	115.4428	4.156	12	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]O)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|N<2>,1|O<1>,2|C<3>,3|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N){1|H<1>,2|C<3>,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>}	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	112.3615	0.298	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<4>,2|N<3>,2|O<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]O){1|C<3>,1|C<4>,3|H<1>}	112.8045	0.284	2	112.8045	0.080	2	112.4687	0.379	3	112.3615	0.298	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]O[6]HO)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]O[6]HO)(N[5a]N[5a]){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a]){1|H<1>,2|O<2>,4|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	111.7970	0.000	1	111.7970	0.000	1	112.4687	0.379	3	112.3615	0.298	4	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]CH)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){2|H<1>,3|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>}	110.6730	0.000	1	110.6730	0.000	1	110.5300	0.041	2	111.6273	0.786	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a]){1|C<4>,2|C<3>,6|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<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>}	110.3870	0.000	1	110.3870	0.000	1	110.5300	0.041	2	111.6273	0.786	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,5|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	112.5160	0.000	1	112.5160	0.000	1	112.1760	0.092	4	111.6273	0.786	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<4>,1|N<3>,1|N<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){1|N<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH){2|C<4>,4|H<1>}	111.9950	0.000	1	112.1660	0.058	2	112.1760	0.092	4	111.6273	0.786	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<4>,2|N<3>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){1|N<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH){1|C<3>,2|C<4>,2|H<1>}	112.3370	0.000	1	112.1660	0.058	2	112.1760	0.092	4	111.6273	0.786	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:3:4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	111.8560	0.000	1	111.8560	0.000	1	112.1760	0.092	4	111.6273	0.786	6	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:4:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]HH)(N[5a]N[5a]){2|C<4>,5|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){3|C<4>,3|H<1>}	111.6909	0.943	14	111.6909	0.890	14	111.8115	0.866	17	111.8115	0.866	17	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:4:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|H<1>,2|C<3>,2|C<4>,2|O<2>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a]){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O){1|C<4>,3|H<1>,4|C<3>}	113.2400	0.000	1	113.2400	0.000	1	111.8115	0.866	17	111.8115	0.866	17	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	3:4:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H){2|H<1>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<4>,3|C<3>,4|H<1>}	111.9410	0.109	2	111.9410	0.012	2	111.8115	0.866	17	111.8115	0.866	17	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	4:3:2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:S[5a]-2:	C[5a,6](C[5a,6]C[5,6]S[5a])(C[6]C[5]C[6]H)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(S[5a]C[5a])	C[5a,6](C[5a,6]C[5,6]S[5a])(C[6]C[5]C[6]H)(N[5a]C[5a]){3|C<3>,3|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C){1|H<1>,3|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(S[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	115.7810	0.000	1	115.7810	0.000	1	115.7810	0.000	1	115.7810	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	4:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]C[5,6]N[5a])(C[6]C[6]CH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	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,6](C[5a,6]C[5,6]N[5a])(C[6]C[6]CH)(N[5a]C[5a]){1|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,4|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>}	110.4210	0.000	1	110.7810	0.259	2	110.8230	0.227	4	111.0844	0.239	7	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	4:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]C[5,6]N[5a])(C[6]C[6]CH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	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,6](C[5a,6]C[5,6]N[5a])(C[6]C[6]CH)(N[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,4|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>}	111.1410	0.000	1	110.7810	0.259	2	110.8230	0.227	4	111.0844	0.239	7	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	4:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]C[5,6]N[5a])(C[6]C[6]HH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	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,6](C[5a,6]C[5,6]N[5a])(C[6]C[6]HH)(N[5a]C[5a]){1|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){2|H<1>,3|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>}	110.8650	0.645	2	110.8650	0.416	2	110.8230	0.227	4	111.0844	0.239	7	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	4:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	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,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(N[5a]C[5a]){1|C<3>,1|S<4>,2|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|S<4>,2|C<4>,2|H<1>}	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>}	111.1570	0.000	1	111.1570	0.000	1	111.4330	0.057	3	111.0844	0.239	7	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	3:4:2:	3:3:	4:3:3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[6]-4:C[5a,6]-3:N[5a]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	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,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(N[5a]C[5a]){1|C<3>,1|S<4>,2|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|S<4>,2|C<4>,2|H<1>}	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>}	111.5710	0.024	2	111.5710	0.001	2	111.4330	0.057	3	111.0844	0.239	7	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	4:3:2:	3:2:	3:2:3:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6](C[6,6]N[6,6]C[6]2)(C[5a,6]N[5a]C[6])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[6,6])(O[5a]N[5a])	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]O[5a])(C[6]C[6]N)	C[5a,6](C[6,6]N[6,6]C[6]2)(C[5a,6]N[5a]C[6])(N[5a]O[5a]){1|O<1>,2|N<3>,4|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6])(O[5a]N[5a]){1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]O[5a])(C[6]C[6]N){1|H<1>,1|N<3>,2|C<3>}	110.3740	0.000	1	110.3740	0.000	1	110.3740	0.000	1	110.3740	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	4:3:2:	3:2:	3:3:4:	C[5,6]-4:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(N[5a]O[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(O[5a]C[5a])	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]O[5a]H)(C[6]O[6]HH)	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(N[5a]O[5a]){1|O<2>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[5,6])(O[5a]C[5a]){1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]O[5a]H)(C[6]O[6]HH){1|C<4>,1|H<1>,1|O<2>}	113.2890	0.000	1	113.2890	0.000	1	113.2890	0.000	1	113.2890	0.000	1	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	4:3:2:	3:3:	3:3:4:	C[5,6]-4:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5,6]C[5,6]C[5]2)(C[5a,6]N[5a]C[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]C[5,6]N[5a])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[5,6]C[5,6]C[5]2)(C[5a,6]N[5a]C[6])(N[5a]C[5a]){1|N<3>,1|O<1>,2|C<3>,3|C<4>,5|H<1>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H){1|C<3>,4|C<4>}	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>}	111.4630	0.000	1	111.4630	0.000	1	111.7997	0.251	3	111.7997	0.251	3	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5a,6]	4:3:2:	3:3:	3:3:4:	C[5,6]-4:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)	C[5a,6](C[5a,6]C[5,6]N[5a])(N[5a]C[5a]C)(C[6]C[6]HH)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H){1|C<3>,1|H<1>,3|C<4>}	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>}	111.9680	0.576	2	111.9680	0.331	2	111.7997	0.251	3	111.7997	0.251	3	111.6677	9.274	331	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]N[5a,6]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,6a](C[5a,6,6a]C[6,6a]N[5a,6])(N[5a]C[5a])(N[6a]C[6a]){1|B<4>,1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]N[5a,6]H){1|B<4>,2|C<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>}	108.8030	0.000	1	108.8030	0.000	1	108.8030	0.000	1	108.8030	0.000	1	109.2957	0.358	6	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)	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,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H){1|C<4>,1|H<1>,2|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>}	108.7200	0.000	1	108.7200	0.000	1	108.7200	0.000	1	109.3942	0.375	5	109.2957	0.358	6	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6,6a]-3:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C[6a])	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,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C[6a]){1|H<1>,5|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>}	109.3100	0.530	2	109.3100	0.281	2	109.3100	0.281	2	109.3942	0.375	5	109.2957	0.358	6	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6]-3:C[5a,6a]-3:C[6,6a]-3:	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6]C)	C[5a,6,6a](C[5a,6]C[6,6a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6])	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6]C){1|H<1>,3|C<3>}	C[5a,6,6a](C[5a,6]C[6,6a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6,6a]C[6a]C[6]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	109.8155	0.627	2	109.8155	0.393	2	109.8155	0.393	2	109.3942	0.375	5	109.2957	0.358	6	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a]){1|C<3>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a]){1|C<3>,1|O<2>}	110.1080	0.224	3	110.1030	0.064	5	110.1030	0.064	5	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a]){1|Cl<1>,1|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]O[5a])(N[6a]C[6a]){1|Cl<1>,1|C<3>}	110.0955	0.395	2	110.1030	0.064	5	110.1030	0.064	5	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,1|S<2>}	114.5860	0.000	1	114.1155	0.443	2	114.1155	0.443	2	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,1|N<2>}	113.6450	0.000	1	114.1155	0.443	2	114.1155	0.443	2	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a]){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a]){1|C<3>,1|N<3>}	109.8915	0.104	2	109.8992	0.032	4	109.8992	0.032	4	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a]){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a]){2|C<3>}	109.7000	0.000	1	109.8992	0.032	4	109.8992	0.032	4	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(N[5a]O[5a]){1|C<3>,1|N<3>}	110.1140	0.000	1	109.8992	0.032	4	109.8992	0.032	4	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|S<2>}	113.5080	0.000	1	113.5909	0.098	7	113.5936	0.181	9	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|N<2>}	113.7950	0.000	1	113.5909	0.098	7	113.5936	0.181	9	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|S<2>}	113.5666	0.366	5	113.5909	0.098	7	113.5936	0.181	9	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:2:2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[6a,6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[6a,6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[6a,6a])(N[5a]S[5a]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[6a,6a])(N[5a]S[5a]){2|C<3>}	113.6030	0.929	2	113.6030	0.863	2	113.5936	0.181	9	112.0343	3.667	20	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]S[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]S[5a]){2|C<3>}	112.8015	0.045	2	112.8015	0.002	2	112.8015	0.002	2	112.8015	0.002	2	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]N[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]N[6a]){1|C<3>,1|N<3>,1|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]N[5a]O){1|Cl<1>,1|N<2>}	109.2240	0.597	2	109.2240	0.356	2	109.2240	0.356	2	110.7646	2.670	7	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]N[5a]C[5])(C[6a]N[6a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]N[5a]C[5])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	108.7380	0.000	1	108.7380	0.000	1	108.7380	0.000	1	110.7646	2.670	7	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:N[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a]N[5a])(O[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a]N[5a])(O[6a]C[6a]){1|O<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(N[5a]C[6a]N[5a]){1|H<1>,5|C<3>}	112.0415	0.310	4	112.0415	0.096	4	112.0415	0.096	4	110.7646	2.670	7	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|N<3>,1|S<1>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,2|H<1>}	109.2110	0.000	1	109.2110	0.000	1	109.2110	0.000	1	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]N)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|N<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]N){2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>}	109.4790	0.058	2	109.4790	0.003	2	109.4790	0.003	2	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]S[5a]){4|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	115.3835	0.218	2	115.3835	0.048	2	115.6205	0.215	8	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C){2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	115.2140	0.130	2	115.2140	0.017	2	115.6205	0.215	8	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C[6])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C[6]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	115.5100	0.000	1	115.5100	0.000	1	115.6205	0.215	8	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N){2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>}	116.1450	0.000	1	116.1450	0.000	1	115.6205	0.215	8	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N[6])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(N[5a]C[5a])(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N[6]){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>}	116.0570	0.571	2	116.0570	0.326	2	115.6205	0.215	8	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]C){2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>}	107.9020	0.000	1	107.9020	0.000	1	107.9020	0.000	1	113.4196	10.861	12	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|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>}	109.9210	0.000	1	109.9210	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	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>}	110.5380	0.000	1	110.5380	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	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>}	110.7655	0.361	4	110.7655	0.130	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<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>}	110.1770	0.000	1	110.1770	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.4820	0.021	2	110.4682	0.000	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.4545	0.009	2	110.4682	0.000	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	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>}	110.1820	0.000	1	110.1820	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|Cl<1>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.3093	0.592	3	110.3255	0.234	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){2|Cl<1>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.3740	0.000	1	110.3255	0.234	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){2|Cl<1>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	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>}	110.0220	0.000	1	110.0220	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|N<2>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	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>}	109.9990	0.000	1	109.9990	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]I)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.2390	0.000	1	110.2390	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.7790	0.000	1	110.7790	0.000	1	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|N<2>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	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>}	110.2287	0.626	9	110.2287	0.392	9	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|I<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<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>}	110.8520	0.000	1	110.7572	0.080	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|O<1>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.8890	0.259	2	110.7572	0.080	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<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>}	110.3990	0.000	1	110.7572	0.080	4	110.3994	0.207	33	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(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,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){2|Cl<1>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.6270	0.216	2	110.6270	0.047	2	109.3645	5.020	4	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(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,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	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>}	110.1800	0.000	1	110.1800	0.000	1	109.3645	5.020	4	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Rh)(C[6a]N[6a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|Rh<5>,1|H<1>,1|N<2>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Rh<5>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Rh)(C[6a]N[6a]N){1|C<3>,1|H<1>}	106.0240	0.000	1	106.0240	0.000	1	109.3645	5.020	4	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a]){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C){1|H<1>,3|C<3>}	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>}	111.9687	0.703	3	111.9687	0.494	3	111.9687	0.494	3	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>}	112.4375	0.541	2	112.4375	0.293	2	112.1369	0.182	10	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,2|S<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|C<4>}	112.0045	0.285	2	112.0045	0.081	2	112.1369	0.182	10	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[5]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H){1|C<3>,1|C<4>}	112.1730	0.000	1	112.1730	0.000	1	112.1369	0.182	10	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[5]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>}	112.0590	0.000	1	112.0590	0.000	1	112.1369	0.182	10	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,2|S<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[5]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|C<4>}	112.0253	0.709	3	112.0253	0.502	3	112.1369	0.182	10	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Ru)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|Ru<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Ru){3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C[5])(C[6a]C[6a]H){1|Br<1>,1|Ru<6>,1|C<3>,2|N<3>}	112.1770	0.000	1	112.1770	0.000	1	112.1369	0.182	10	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H){1|C<3>,3|C<4>}	111.9765	0.161	2	111.9765	0.026	2	111.9765	0.026	2	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]C){1|H<1>,4|C<3>}	117.0760	0.000	1	117.0760	0.000	1	116.8513	0.065	3	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]H){1|H<1>,4|C<3>}	116.5740	0.000	1	116.5740	0.000	1	116.8513	0.065	3	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	116.9040	0.000	1	116.9040	0.000	1	116.8513	0.065	3	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<4>,4|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>}	114.5940	0.000	1	114.5940	0.000	1	114.5940	0.000	1	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(O[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(O[6a]C[6a]){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){1|C<3>,2|H<1>}	115.0325	0.366	2	115.0325	0.134	2	115.0325	0.134	2	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:S[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a,6a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a,6a]C[6a]){1|H<1>,6|C<3>}	114.9880	0.263	3	114.9880	0.069	3	114.9880	0.069	3	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]Cl)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(N[5a]N[5a]){1|Cl<1>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a]){1|Cl<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]Cl){3|C<3>}	112.4090	0.000	1	112.4090	0.000	1	112.4090	0.000	1	111.5596	4.048	63	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,6]N[6a])(N[5a]C[5a,6])(C[6a]N[6a]C)	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6]N[6a])(N[5a]C[5a,6])(C[6a]N[6a]C){1|C<4>,2|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){2|C<3>,2|C<4>,2|N<2>}	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>}	110.1110	0.014	2	110.1110	0.000	2	110.6552	0.407	4	111.4364	0.939	8	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,6]N[6a])(N[5a]C[5a,6])(C[6a]N[6a]N)	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6]N[6a])(N[5a]C[5a,6])(C[6a]N[6a]N){1|C<4>,2|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|N<3>,2|C<3>,2|N<2>}	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>}	111.1995	0.187	2	111.1995	0.035	2	110.6552	0.407	4	111.4364	0.939	8	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|N<2>,2|H<1>,3|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>}	111.6330	0.000	1	111.6330	0.000	1	111.9805	0.242	2	111.4364	0.939	8	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]N[6a]C)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,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](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]N[6a]C){3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,2|N<2>,3|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>}	112.3280	0.000	1	112.3280	0.000	1	111.9805	0.242	2	111.4364	0.939	8	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,5a]N[6a])(N[5a]N[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]N[6a])(N[5a]N[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	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>}	112.3980	0.000	1	112.3980	0.000	1	112.4545	0.006	2	111.4364	0.939	8	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,5a]N[6a])(N[5a]N[5a,5a])(C[6a]C[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a])	C[5a,6a](N[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]N[6a])(N[5a]N[5a,5a])(C[6a]C[6a]N){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a]){2|N<2>,3|C<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>}	112.5110	0.000	1	112.5110	0.000	1	112.4545	0.006	2	111.4364	0.939	8	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,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|C<4>,3|C<3>,3|H<1>}	111.2080	0.000	1	111.2080	0.000	1	111.5760	0.271	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5,5a]N[5,5a]N[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N[5a](C[5,5a]N[5,5a]N[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|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>}	111.9440	0.000	1	111.9440	0.000	1	111.5760	0.271	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<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<1>,1|S<2>,2|C<3>,2|H<1>}	111.9660	0.000	1	111.9660	0.000	1	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	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,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,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>}	113.0200	0.000	1	113.0200	0.000	1	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){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|N<3>,2|C<3>,3|H<1>}	112.3840	0.000	1	111.9920	0.511	3	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){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|N<2>,1|N<3>,2|C<3>,2|H<1>}	112.4250	0.000	1	111.9920	0.511	3	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]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|N<3>,2|H<1>,3|C<3>}	111.1670	0.000	1	111.9920	0.511	3	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){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<4>,1|S<2>,2|C<3>,2|H<1>}	111.9055	0.260	2	111.6293	0.109	10	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){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|O<1>,1|S<2>,2|C<3>,2|H<1>}	111.2063	0.229	3	111.6293	0.109	10	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){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|S<2>,2|C<3>,3|H<1>}	111.7730	0.075	4	111.6293	0.109	10	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){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|S<2>,2|H<1>,3|C<3>}	111.7710	0.000	1	111.6293	0.109	10	111.8170	0.280	15	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,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]H){2|C<4>,2|H<1>,3|C<3>}	110.8123	0.312	4	110.8123	0.097	4	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]C)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,2|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<2>,2|C<3>,2|C<4>,2|H<1>}	110.9170	0.158	2	110.9170	0.025	2	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,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|H<1>,4|C<3>}	111.8250	0.000	1	111.6223	0.151	4	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,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]H){2|C<3>,2|H<1>,3|C<4>}	111.0430	0.000	1	111.6223	0.151	4	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){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>}	111.8560	0.000	1	111.6223	0.151	4	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]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)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){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|H<1>,1|N<3>,4|C<3>}	111.7650	0.000	1	111.6223	0.151	4	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|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|H<1>,1|N<2>,1|N<3>,2|C<3>}	112.2790	0.000	1	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){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|C<4>,1|N<3>,2|C<3>,3|H<1>}	109.7110	0.000	1	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){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|C<4>,1|N<3>,2|H<1>,3|C<3>}	111.2630	0.000	1	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){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|N<3>,3|C<3>,3|H<1>}	110.2711	1.037	13	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){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|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.2563	0.216	3	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|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>}	110.4620	0.000	1	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|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|O<1>,2|C<3>,2|H<1>}	110.8680	0.087	5	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|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|H<1>,1|N<3>,4|C<3>}	111.3970	0.000	1	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|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<2>,1|S<2>,2|C<3>,2|H<1>}	110.8880	0.000	1	110.5420	0.763	27	110.7082	0.690	37	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(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[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,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>}	110.4290	0.000	1	110.4290	0.000	1	110.4290	0.000	1	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5]){1|N<3>,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>,2|C<4>,4|H<1>}	110.9890	0.000	1	110.7915	0.078	2	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5,5a]C[5,5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5]){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>}	110.5940	0.000	1	110.7915	0.078	2	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5]){1|C<4>,1|S<2>,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<4>,1|S<2>,2|C<3>,3|H<1>}	110.8271	0.852	7	110.8154	0.547	9	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5]){1|C<4>,1|S<2>,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|Cl<1>,1|C<4>,1|S<2>,2|C<3>,2|H<1>}	110.6800	0.000	1	110.8154	0.547	9	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5]){2|C<3>,2|H<1>,3|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>,2|C<4>,4|H<1>}	110.8690	0.000	1	110.8154	0.547	9	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5]){1|H<1>,1|S<4>,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|N<3>,4|H<1>}	111.8190	0.000	1	111.5000	0.180	3	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5]){1|H<1>,1|S<4>,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<4>,1|N<3>,2|C<3>,3|H<1>}	111.6620	0.000	1	111.5000	0.180	3	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5]){1|H<1>,1|S<2>,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<3>,1|N<2>,1|N<3>,1|S<2>,2|H<1>}	111.0190	0.000	1	111.5000	0.180	3	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5]){1|C<4>,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>}	110.6310	0.107	2	110.9127	0.084	7	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5]){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|S<2>,4|H<1>}	110.8890	0.130	2	110.9127	0.084	7	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[5,5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5]){1|C<4>,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|C<4>,1|O<1>,1|S<2>,2|H<1>}	111.1163	0.308	3	110.9127	0.084	7	110.9434	0.322	21	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5]){1|H<1>,1|O<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>}	111.3020	0.000	1	111.3020	0.000	1	110.9410	0.261	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	N[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]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[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5]){1|H<1>,2|C<3>,2|C<4>}	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>}	110.5800	0.000	1	110.5800	0.000	1	110.9410	0.261	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])	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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6]){1|H<1>,2|C<4>,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]H){2|C<4>,2|H<1>,3|C<3>}	110.3520	0.000	1	110.3520	0.000	1	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|H<1>,2|C<3>,4|C<4>}	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>}	109.9800	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){2|C<3>,2|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>,1|O<2>,2|H<1>,3|C<4>}	109.9400	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){2|C<3>,2|H<1>,3|C<4>}	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>}	111.0210	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){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){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	110.9990	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){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){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	110.6010	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|C<4>,3|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>}	111.1770	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|S<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])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	110.4720	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|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>}	111.2970	0.000	1	110.6859	0.276	8	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[5,6])	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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[5,6]){1|H<1>,2|C<4>,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]H){1|N<3>,2|H<1>,4|C<3>}	110.8580	0.000	1	110.8580	0.000	1	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6]){1|C<4>,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]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	110.2450	0.000	1	110.7794	0.550	5	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6]){1|C<4>,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]H){1|N<3>,3|C<3>,3|H<1>}	110.6020	0.102	2	110.7794	0.550	5	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6]){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>}	112.0740	0.000	1	110.7794	0.550	5	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6]){1|C<4>,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]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	110.3740	0.000	1	110.7794	0.550	5	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){1|H<1>,2|C<3>,2|C<4>}	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>}	109.6290	0.000	1	110.3036	0.285	9	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){1|H<1>,2|C<3>,2|C<4>}	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>}	109.7880	0.000	1	110.3036	0.285	9	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){1|H<1>,2|C<3>,2|C<4>}	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>}	109.8680	0.045	2	110.3036	0.285	9	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){1|C<4>,1|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]H){1|S<2>,2|H<1>,3|C<3>}	110.6923	0.150	3	110.3036	0.285	9	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){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>}	111.1240	0.000	1	110.3036	0.285	9	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){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>}	110.3780	0.000	1	110.3036	0.285	9	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])	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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|O<2>,2|C<3>,2|C<4>,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]O){1|Cl<1>,1|C<3>,1|O<2>,2|C<4>,2|H<1>}	110.3100	0.000	1	110.3100	0.000	1	110.5454	0.315	25	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){2|H<1>,4|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>}	111.8810	0.000	1	111.8810	0.000	1	110.8880	0.533	4	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6]){1|C<4>,2|H<1>,3|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>}	110.5570	0.377	3	110.5570	0.142	3	110.8880	0.533	4	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]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])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]N[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]N[6a]H){1|H<1>,1|N<2>,4|C<3>}	108.7680	0.000	1	108.7680	0.000	1	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|Br<1>,1|N<3>,2|C<3>,2|H<1>}	113.4000	0.000	1	113.2535	0.043	2	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	113.1070	0.000	1	113.2535	0.043	2	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|F<1>,1|O<2>,2|C<3>,2|H<1>}	113.0640	0.000	1	112.8080	0.117	3	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	112.6800	0.369	2	112.8080	0.117	3	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	112.4363	0.533	3	112.4363	0.285	3	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>}	109.9250	0.000	1	109.5487	0.140	3	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<3>,2|H<1>,3|C<3>}	C[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>}	109.3605	0.258	2	109.5487	0.140	3	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]N[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2	C[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[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]N[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	108.1275	0.762	2	108.1275	0.580	2	111.1364	4.262	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|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>}	110.7348	0.511	4	110.7348	0.261	4	110.7348	0.261	4	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|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>}	110.4310	0.000	1	110.4310	0.000	1	110.4310	0.000	1	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[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,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){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){2|H<1>,4|C<3>}	110.6850	0.000	1	110.6850	0.000	1	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|C<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<2>,1|C<4>,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>}	113.0328	0.351	5	113.0220	0.099	6	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]C){1|C<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<2>,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>}	112.9680	0.000	1	113.0220	0.099	6	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]F)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]F){2|F<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|F<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>}	111.3090	0.000	1	111.3090	0.000	1	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<2>,1|H<1>,4|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>}	111.3820	0.000	1	111.7565	0.281	2	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|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>}	112.1310	0.000	1	111.7565	0.281	2	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){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>}	111.8550	0.098	2	111.7155	0.026	11	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<2>,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|C<4>,2|H<1>,3|C<3>}	111.8580	0.000	1	111.7155	0.026	11	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){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]H){3|C<3>,3|H<1>}	111.6490	0.000	1	111.7155	0.026	11	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<3>,1|O<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|H<1>,3|C<3>}	111.5593	0.061	4	111.7155	0.026	11	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){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|H<1>,1|N<3>,4|C<3>}	111.8740	0.000	1	111.7155	0.026	11	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){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){2|H<1>,4|C<3>}	111.7710	0.206	2	111.7155	0.026	11	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<2>,4|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>}	111.5990	0.000	1	111.7123	0.073	3	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<2>,4|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>}	111.7690	0.356	2	111.7123	0.073	3	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a]){1|H<1>,4|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>}	111.3720	0.000	1	111.3720	0.000	1	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a]){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|N<2>,2|C<3>,3|H<1>}	111.4790	0.000	1	111.8767	0.140	3	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a]){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|N<2>,2|H<1>,3|C<3>}	112.0755	0.206	2	111.8767	0.140	3	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]S[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]S[6a]){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>}	110.4535	0.971	2	110.4535	0.943	2	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,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|C<4>,2|H<1>,3|C<3>}	111.1340	0.216	2	111.4773	0.377	3	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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){2|H<1>,4|C<3>}	112.1640	0.000	1	111.4773	0.377	3	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	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[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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]C){1|C<4>,2|H<1>,3|C<3>}	112.4285	0.080	2	112.4285	0.006	2	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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){3|C<3>,3|H<1>}	111.3870	0.000	1	111.4662	0.363	14	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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>}	111.5625	0.736	2	111.4662	0.363	14	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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|H<1>,1|N<3>,4|C<3>}	112.0735	0.030	2	111.4662	0.363	14	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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|N<2>,1|O<1>,2|C<3>,2|H<1>}	111.2070	0.000	1	111.4662	0.363	14	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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|O<1>,2|H<1>,3|C<3>}	111.7143	1.004	3	111.4662	0.363	14	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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){2|H<1>,4|C<3>}	111.3755	0.217	2	111.4662	0.363	14	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[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](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){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){3|C<3>,3|H<1>}	110.9223	0.313	3	111.4662	0.363	14	111.7423	0.516	49	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5,5a]-3:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]N[5,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]C[5,5a]C[5])	C[5a,6a](C[5,5a]N[5,5a]N[5])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]N[5,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]C[5,5a]C[5]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5,5a]N[5,5a]N[5])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,3|C<4>}	113.1900	0.499	2	113.1900	0.249	2	113.1900	0.249	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a])	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](C[5a,6a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a]){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>}	112.6220	0.000	1	112.6220	0.000	1	112.8875	0.141	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,5a]-3:	N[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(C[6a]C[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a])	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](C[5a,6a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]N[5a,5a]N[5a]){1|N<3>,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>}	113.1530	0.000	1	113.1530	0.000	1	112.8875	0.141	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a])	C[5a,6a](C[5a,6]N[5a,6]C[6,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	112.5370	0.000	1	112.7310	0.075	2	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a])	C[5a,6a](C[5a,6]N[5a,6]C[6,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	112.9250	0.000	1	112.7310	0.075	2	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a])	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	112.2560	0.000	1	112.2438	0.097	5	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a])	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	112.0683	0.125	3	112.2438	0.097	5	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a])	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	112.7580	0.000	1	112.2438	0.097	5	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	112.0325	0.139	2	112.3033	0.230	3	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>}	112.8450	0.000	1	112.3033	0.230	3	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	111.3290	0.000	1	111.1928	0.155	4	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	111.2420	0.622	2	111.1928	0.155	4	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6]){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	110.9580	0.000	1	111.1928	0.155	4	112.0259	0.433	14	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	113.0500	0.000	1	112.8170	0.109	2	112.9280	0.253	7	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	112.5840	0.000	1	112.8170	0.109	2	112.9280	0.253	7	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	112.9177	0.203	3	112.9177	0.041	3	112.9280	0.253	7	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I){2|H<1>,3|C<3>}	112.2570	0.000	1	112.2570	0.000	1	112.9280	0.253	7	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]O[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]I){1|N<2>,1|O<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a]){1|I<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]O[6a]O){1|I<1>,3|C<3>}	113.8520	0.000	1	113.8520	0.000	1	112.9280	0.253	7	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H)	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	113.1520	0.000	1	113.1520	0.000	1	112.8750	0.153	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H)	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	112.5980	0.000	1	112.5980	0.000	1	112.8750	0.153	2	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6a]-3:	C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(N[6a]C[6a]C)	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]N[5a,6])(N[6a]C[6a]C){1|H<1>,1|O<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a,6]C[6]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	115.1510	0.000	1	115.1510	0.000	1	115.1510	0.000	1	111.3423	1.182	203	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:2:3:	4:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	N[3,5a]-4:C[5a,6a]-3:	C[3,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[3,5a]C[6a])(N[5a]N[3,5a])(C[6a]C[6a]H)	N[5a](N[3,5a]C[3,5a]C[6a]H[3])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[3,5a]N[3,5a]H[3])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[3,5a]C[6a])(N[5a]N[3,5a])(C[6a]C[6a]H){1|H<2>,2|C<3>,2|H<1>}	N[5a](N[3,5a]C[3,5a]C[6a]H[3])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[3,5a]N[3,5a]H[3])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|C<3>,2|H<1>}	115.0050	0.000	1	115.0050	0.000	1	115.0050	0.000	1	115.0050	0.000	1	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:2:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]S[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]S[5a]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,2|H<1>}	113.5140	0.741	2	113.5140	0.549	2	113.5140	0.549	2	113.5140	0.549	2	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(S[5a]S[5a])	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a]){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	119.1720	0.000	1	119.1720	0.000	1	119.1720	0.000	1	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a]){1|Cu<4>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a]){2|C<3>,2|N<3>}	113.8260	0.000	1	113.8260	0.000	1	113.8260	0.000	1	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]2)(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]O[5a]){1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]O[5a]){1|N<3>,4|C<3>}	109.6145	0.398	2	109.6145	0.158	2	109.6145	0.158	2	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a]){2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a]){1|Cu<4>,1|N<2>,1|N<3>,2|C<3>}	113.4700	0.000	1	113.4700	0.000	1	113.4700	0.000	1	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){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]S[5a]){1|N<3>,1|S<2>,3|C<3>}	113.4826	0.550	5	113.5200	0.295	7	114.6096	12.976	25	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){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]S[5a]){1|N<3>,4|C<3>}	113.6135	0.732	2	113.5200	0.295	7	114.6096	12.976	25	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|Se<2>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){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]S[5a]){1|Se<2>,1|N<3>,3|C<3>}	113.5325	0.315	2	113.5325	0.099	2	114.6096	12.976	25	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a]){1|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a]){1|N<3>,4|C<3>}	113.5992	0.265	8	113.5992	0.070	8	114.6096	12.976	25	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	116.8427	5.980	8	116.8427	35.766	8	114.6096	12.976	25	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[5,6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[5,6])(N[5a]S[5a]){1|C<4>,1|N<2>,3|C<3>}	115.0395	0.337	4	115.0395	0.114	4	115.0395	0.114	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<2>,4|C<3>}	114.5405	0.145	2	114.5405	0.021	2	114.4250	0.037	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>}	114.4440	0.000	1	114.4440	0.000	1	114.4250	0.037	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	114.1750	0.000	1	114.1750	0.000	1	114.4250	0.037	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[5,6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[5,6])(N[5a]S[5a]){1|C<4>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	111.5385	0.805	4	111.5385	0.649	4	111.5385	0.649	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	113.5292	0.721	14	113.5292	0.519	14	113.5292	0.519	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	112.0720	0.000	1	112.0720	0.000	1	113.2600	1.034	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|H<1>,1|O<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.7660	0.000	1	113.3690	0.727	2	113.2600	1.034	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.9720	0.000	1	113.3690	0.727	2	113.2600	1.034	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(N[5a]S[5a]){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	114.2300	0.000	1	114.2300	0.000	1	113.2600	1.034	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]S[5a]){1|H<1>,4|C<3>}	113.6038	0.161	4	113.6038	0.026	4	113.6038	0.026	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.6776	1.056	8	112.6776	1.116	8	112.6776	1.116	8	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>}	107.9630	0.311	2	107.9630	0.097	2	107.9630	0.097	2	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a]){1|C<3>,2|H<1>}	113.9485	0.609	11	113.9485	0.371	11	113.9485	0.371	11	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>}	109.2340	0.000	1	109.2340	0.000	1	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]O)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]O)(N[6a]C[6a]){1|C<3>,2|H<1>}	108.9215	0.232	4	108.9215	0.054	4	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a,6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a,6a]O)(N[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[5a,6a]){1|O<1>,2|C<3>,2|N<3>}	109.1440	0.000	1	109.1440	0.000	1	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[6a]){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	109.0305	0.139	2	109.1887	0.085	3	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[6a]){1|O<1>,2|C<3>,2|N<3>}	109.5050	0.000	1	109.1887	0.085	3	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C)(N[6a]C[6a]){1|N<3>,1|O<1>,1|O<2>}	109.0533	0.218	3	109.0662	0.032	4	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C)(N[6a]C[6a]){1|O<1>,2|N<3>}	109.1050	0.000	1	109.0662	0.032	4	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|O<2>}	108.6290	0.000	1	108.6290	0.000	1	109.0374	0.059	14	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){1|H<1>,1|S<2>,3|C<3>}	108.9625	0.274	2	108.9625	0.075	2	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){1|C<2>,1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|H<1>,2|C<3>}	108.7170	0.000	1	108.7170	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){2|C<3>,3|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|H<1>,2|C<3>}	109.3470	0.000	1	109.3470	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a]){1|C<2>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|H<1>,2|C<3>}	108.9745	0.699	2	108.9745	0.489	2	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|H<1>,2|C<3>}	108.6830	0.000	1	108.6830	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]O[5a]){1|Br<1>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]O[5a]){1|Br<1>,1|C<3>,1|H<1>}	109.4070	0.529	2	109.4070	0.280	2	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){1|C<2>,1|H<1>,1|S<2>,2|C<3>}	109.8040	0.000	1	109.8040	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a]){1|C<2>,1|H<1>,3|C<3>}	109.9830	0.310	2	109.9830	0.096	2	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|H<1>,2|C<3>}	107.5730	0.020	2	107.5730	0.000	2	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|H<1>,2|C<3>}	109.5820	0.000	1	109.5820	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,2|H<1>}	109.3840	0.000	1	109.3447	0.009	6	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,2|H<1>}	109.3970	0.000	1	109.3447	0.009	6	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>}	109.4080	0.000	1	109.3447	0.009	6	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	109.2750	0.000	1	109.3447	0.009	6	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|H<1>,2|C<3>}	109.4250	0.000	1	109.3447	0.009	6	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]O[5a]){1|C<3>,2|H<1>}	109.1790	0.000	1	109.3447	0.009	6	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){2|C<3>,3|N<3>}	109.2780	0.000	1	109.2780	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,1|N<3>,3|C<3>}	110.4910	0.000	1	110.4910	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]O[5a]){1|C<3>,2|N<3>}	109.0160	0.000	1	109.0160	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	109.2020	0.000	1	109.2194	0.254	14	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<2>}	109.3970	0.000	1	109.2194	0.254	14	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	109.2060	0.545	12	109.2194	0.254	14	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	109.1080	0.000	1	109.1080	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	109.4350	0.599	3	109.4350	0.359	3	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]S)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]S)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	109.1010	0.202	2	109.1010	0.041	2	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	109.2470	0.000	1	109.2470	0.000	1	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	109.1000	0.431	3	109.1000	0.186	3	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]S)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]S)(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|S<2>}	109.2830	0.272	2	109.2830	0.074	2	109.2117	0.315	50	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]O[5a]){1|H<1>,4|C<3>}	108.7700	0.000	1	108.7700	0.000	1	108.7700	0.000	1	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	C[5a,6a](C[5,6a]C[5,6a]N[5])(C[5a,6a]C[6a]N[5a])(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|C<4>,2|C<3>}	C[5a,6a](C[5,6a]C[5,6a]N[5])(C[5a,6a]C[6a]N[5a])(S[5a]S[5a]){1|C<3>,1|C<4>,2|S<2>}	115.3260	0.000	1	115.3260	0.000	1	115.3260	0.000	1	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	112.4105	0.289	2	112.4105	0.084	2	112.4767	0.081	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	112.8100	0.000	1	112.8100	0.000	1	112.4767	0.081	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>,1|S<2>}	112.2760	0.000	1	112.2760	0.000	1	112.4767	0.081	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]C[5])(N[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a]){1|C<3>,1|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	117.3450	0.000	1	117.3450	0.000	1	117.8305	0.471	2	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]Br)(N[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|Br<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]Br)(N[6a]C[6a]){1|N<2>,1|N<3>,1|O<1>}	118.3160	0.000	1	118.3160	0.000	1	117.8305	0.471	2	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	114.1360	0.000	1	114.1360	0.000	1	113.4570	0.382	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(N[5a]S[5a]){1|N<3>,3|C<3>}	113.7750	0.000	1	113.7750	0.000	1	113.4570	0.382	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|H<1>,1|O<1>,3|C<3>}	113.1660	0.000	1	112.9585	0.086	2	113.4570	0.382	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|N<3>,2|C<3>,2|H<1>}	112.7510	0.000	1	112.9585	0.086	2	113.4570	0.382	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	113.4027	1.283	8	113.4027	1.646	8	113.4027	1.646	8	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|S<2>}	113.8660	0.953	2	113.8660	0.909	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[5a])(N[5a]S[5a]){1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[5a])(N[5a]S[5a]){1|S<2>,4|C<3>}	112.8942	0.449	4	112.8942	0.201	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.3628	0.228	4	113.1396	0.087	16	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|S<2>}	113.1792	0.266	8	113.1396	0.087	16	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	112.8372	0.164	4	113.1396	0.087	16	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|N<2>}	112.7235	0.062	2	112.8901	0.355	10	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a]){1|N<2>,2|C<3>}	112.9317	0.668	8	112.8901	0.355	10	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	112.1304	0.318	10	112.1304	0.101	10	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|N<2>}	112.4400	0.246	2	112.4400	0.061	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|S<2>,3|C<3>}	112.9475	0.123	4	112.8652	0.199	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	112.7700	0.000	1	112.8652	0.199	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	112.8740	0.000	1	112.8652	0.199	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	112.8247	0.648	6	112.8652	0.199	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	113.4896	0.262	13	113.4327	0.089	15	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	113.0625	0.332	2	113.4327	0.089	15	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.8200	0.000	1	113.2302	0.252	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.5930	0.000	1	113.2302	0.252	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.2540	0.000	2	113.2302	0.252	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.4360	0.000	1	113.1852	0.203	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.4151	0.169	8	113.1852	0.203	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.8217	0.570	3	113.1852	0.203	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]N[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]N[6a])(N[5a]S[5a]){1|Br<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	112.9790	0.000	1	112.9790	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){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]S[5a]){1|C<3>,1|C<4>,1|H<1>}	113.2588	0.266	20	113.2588	0.071	20	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|N<2>}	113.0703	0.523	6	113.0703	0.273	6	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	112.2748	0.092	4	112.2748	0.008	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	112.6968	0.131	13	112.6942	0.020	15	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	112.6775	0.276	2	112.6942	0.020	15	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	112.9681	0.432	16	112.9681	0.187	16	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|Br<1>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<4>,2|C<3>}	112.4460	0.000	1	112.4460	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|C<2>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.5101	0.404	21	112.5650	0.165	24	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.9490	0.123	3	112.5650	0.165	24	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.9185	0.424	2	112.9185	0.179	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|I<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|H<1>,2|C<3>}	111.7970	0.000	1	111.7970	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.1249	0.259	9	112.1249	0.067	9	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a]){4|C<3>}	112.6310	0.000	1	112.6310	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(N[5a]S[5a]){1|B<3>,1|C<3>,1|H<1>,2|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|B<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(N[5a]S[5a]){1|B<3>,1|C<3>,1|H<1>,2|O<2>}	113.0480	0.188	2	113.0480	0.035	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]N[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]N[6a])(N[5a]S[5a]){1|Br<1>,1|S<2>,2|C<3>}	114.2440	0.000	1	114.2440	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|Br<1>,1|H<1>,3|C<3>}	113.6940	0.000	1	113.6940	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|N<3>}	113.1587	0.436	6	113.1587	0.190	6	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	113.1822	0.364	4	113.1822	0.133	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	113.2390	0.000	1	113.2390	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|Cl<1>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]S[5a]){1|Br<1>,1|C<3>}	112.4780	0.000	1	112.4780	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	114.0340	0.000	1	113.4908	0.354	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|H<1>,1|S<2>,2|C<3>}	113.9770	0.000	1	113.4908	0.354	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	112.9760	0.000	2	113.4908	0.354	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|C<2>,1|H<1>,3|C<3>}	113.6953	0.462	21	113.6356	0.218	24	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	113.2177	0.261	3	113.6356	0.218	24	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	113.2500	0.792	4	113.2500	0.627	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	113.2674	0.310	14	113.1638	0.163	29	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.6320	0.000	1	113.1638	0.163	29	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	113.1740	0.592	5	113.1638	0.163	29	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	113.6070	0.000	1	113.1638	0.163	29	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	112.8623	0.296	8	113.1638	0.163	29	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	113.6077	0.358	3	113.6077	0.128	3	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	113.1550	0.379	2	113.1550	0.144	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a]){1|C<2>,1|H<1>,3|C<3>}	113.1650	0.185	2	113.1650	0.034	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	113.3570	0.000	1	113.3570	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(N[5a]S[5a]){1|Se<2>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(N[5a]S[5a]){1|Se<2>,1|H<1>,3|C<3>}	112.9520	0.163	2	112.9520	0.026	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<2>,2|C<3>,2|H<1>}	113.4530	0.000	1	112.9613	0.261	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<3>,2|C<3>,2|H<1>}	112.8789	0.336	8	112.9613	0.261	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|H<1>}	113.0173	0.942	3	112.9613	0.261	12	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	113.2655	0.084	2	113.2655	0.007	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,2|H<1>}	112.8360	0.533	3	112.8360	0.284	3	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	113.2746	0.277	10	113.2849	0.058	20	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	113.2635	0.144	2	113.2849	0.058	20	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.1963	0.157	3	113.2849	0.058	20	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,2|H<1>}	113.2120	0.195	3	113.2849	0.058	20	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.6000	0.182	2	113.2849	0.058	20	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|I<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|C<3>,1|F<1>,1|H<1>}	112.5100	0.000	1	112.5100	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	112.2325	0.378	2	112.7076	0.248	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|H<1>}	113.0177	0.302	3	112.7076	0.248	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	112.5967	0.526	9	112.7076	0.248	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|H<1>}	113.2455	0.039	2	112.7076	0.248	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	112.6500	0.000	1	112.7076	0.248	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]S[5a]){2|H<1>,3|C<3>}	112.8260	0.000	1	112.8260	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|I<1>,3|C<3>}	113.4070	0.000	1	113.4070	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|C<3>,1|F<1>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|I<1>}	113.5830	0.000	1	113.5830	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|C<3>,1|H<1>,1|I<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|C<3>,1|H<1>,1|I<1>}	113.0750	0.406	2	113.0750	0.165	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	114.0987	0.351	9	114.0987	0.124	9	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	113.3940	0.000	1	113.3940	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	113.4115	0.057	2	113.4115	0.003	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	114.4165	0.095	2	113.6516	0.151	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	113.5532	0.239	9	113.6516	0.151	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<4>}	114.1350	0.000	1	113.6516	0.151	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	113.5627	0.162	3	113.6516	0.151	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	113.2210	0.068	2	113.6516	0.151	17	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	113.4985	0.240	2	113.4985	0.057	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	113.7640	0.000	1	113.7640	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	113.6980	0.000	1	113.6980	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a]){1|C<2>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	113.2335	0.019	2	113.2335	0.000	2	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	113.1775	0.213	4	113.1775	0.045	4	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	112.9710	0.000	1	112.9710	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	112.8700	0.000	1	112.8700	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	113.3560	0.000	1	113.3560	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(N[5a]S[5a]){1|Si<4>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Si<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(N[5a]S[5a]){1|Si<4>,1|C<3>,1|H<1>}	113.3648	0.395	10	113.3648	0.156	10	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]S[5a]){1|Br<1>,1|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|Cl<1>,1|H<1>,1|N<2>}	113.8280	0.000	1	113.8280	0.000	1	113.0982	0.317	387	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]Cl)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]Cl)(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]Cl)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]Cl)(S[5a]S[5a]){1|Cl<1>,1|C<3>,1|N<2>}	119.2310	0.000	1	119.2310	0.000	1	119.6105	0.548	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]N)(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]O)(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]N)(S[5a]S[5a]){1|C<3>,1|O<1>,1|S<2>}	119.5140	0.000	1	119.5140	0.000	1	119.6105	0.548	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(N[5a]S[5a]){1|C<3>,1|N<2>,1|O<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(S[5a]S[5a]){1|C<3>,1|O<1>,1|S<2>}	119.8485	1.173	2	119.8485	1.376	2	119.6105	0.548	4	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|H<1>,4|C<3>}	112.2087	0.316	3	112.2087	0.100	3	112.5612	0.290	5	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){2|H<1>,3|C<3>}	113.0900	0.171	2	113.0900	0.029	2	112.5612	0.290	5	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]O[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]O[5a]){1|H<1>,1|S<2>,3|C<3>}	109.7310	0.000	1	109.7310	0.000	1	109.7310	0.000	1	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	113.8250	0.121	3	113.8250	0.015	3	113.5648	0.138	5	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	113.1745	0.122	2	113.1745	0.015	2	113.5648	0.138	5	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]S[5a]){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a]){1|O<1>,2|C<3>}	119.0320	0.632	2	119.0320	0.400	2	119.0320	0.400	2	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]S[5a]){1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]S[5a]){1|N<3>,1|S<2>,3|C<3>}	113.5320	0.074	2	113.5320	0.005	2	113.5320	0.005	2	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[6a]C[6,6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[6a]C[6,6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[6a]C[6,6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<4>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[6a]C[6,6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<4>,1|S<2>,3|C<3>}	112.8710	0.000	1	112.8710	0.000	1	113.0287	0.224	3	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:2:	C[6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[6a]C[6,6,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[5a,6a](C[6a]C[6,6,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	C[5a,6a](C[6a]C[6,6,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a,6a](C[6a]C[6,6,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<4>,4|C<3>}	113.1075	0.641	2	113.1075	0.411	2	113.0287	0.224	3	112.8243	3.426	578	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a]){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]C){1|C<2>,1|C<4>,3|C<3>}	109.5270	0.000	1	109.5270	0.000	1	109.5270	0.000	1	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]){1|C<4>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,1|H<1>,1|S<2>}	109.4630	0.369	2	109.4630	0.136	2	109.4630	0.136	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C){1|S<2>,2|C<3>,2|H<1>}	108.5015	0.200	2	108.5015	0.040	2	108.5015	0.040	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>}	107.9040	0.000	1	107.9040	0.000	1	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]N[5a]){1|C<4>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]N[5a]C){1|N<2>,1|S<2>,3|C<3>}	108.3710	0.205	2	108.3710	0.042	2	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|H<1>,2|C<3>}	107.9420	0.000	1	107.9420	0.000	1	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]2){1|N<2>,2|C<3>,2|H<1>}	108.6780	0.423	2	108.6780	0.179	2	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){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]N[5a]C){1|C<3>,1|C<4>,1|H<1>}	108.1820	0.000	1	108.6643	0.249	175	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){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]N[5a]C){1|C<3>,2|H<1>}	108.6678	0.423	144	108.6643	0.249	175	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){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]N[5a]C){1|C<3>,1|C<4>,1|H<1>}	108.8990	0.000	1	108.6643	0.249	175	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	108.6555	0.789	29	108.6643	0.249	175	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,2|H<1>}	107.8749	1.384	18	107.8749	1.915	18	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	109.2619	0.261	12	109.2619	0.068	12	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|S<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){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]N[5a]S){1|C<3>,2|H<1>}	109.2043	0.290	4	109.2043	0.084	4	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]N[5a]H){1|C<3>,1|H<1>,1|N<3>}	108.3350	0.000	1	108.3350	0.000	1	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|O<2>}	109.5453	0.911	3	109.5453	0.829	3	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]N[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,2|O<2>}	109.6120	0.000	1	109.6120	0.000	1	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|Cl<1>,1|H<1>,1|N<2>}	108.9170	0.000	1	108.9170	0.000	1	108.6489	0.455	221	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,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>}	109.2640	0.000	1	108.9418	0.173	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,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|S<2>,2|H<1>}	109.4350	0.000	1	108.9418	0.173	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,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|N<3>,2|C<3>,2|H<1>}	108.5850	0.000	1	108.9418	0.173	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,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|S<2>,2|C<3>,2|H<1>}	108.7125	0.333	2	108.9418	0.173	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	108.8200	0.000	1	108.7766	0.105	11	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.5580	0.000	1	108.7766	0.105	11	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	109.0850	0.392	2	108.7766	0.105	11	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	108.7136	0.323	7	108.7766	0.105	11	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,1|I<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]I){2|H<1>,3|C<3>}	108.8180	0.000	1	108.8180	0.000	1	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	108.2520	0.047	2	108.5843	0.106	6	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	108.7250	0.000	1	108.5843	0.106	6	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	108.9600	0.000	1	108.5843	0.106	6	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	108.9190	0.000	1	108.5843	0.106	6	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[5])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	108.3980	0.000	1	108.5843	0.106	6	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	107.1100	0.000	1	108.2572	0.417	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	108.6090	0.058	2	108.2572	0.417	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,3|H<1>}	108.5050	0.000	1	108.2572	0.417	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	108.4530	0.000	1	108.2572	0.417	5	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Cl<1>,1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<3>,2|H<1>}	109.0780	0.000	1	109.0780	0.000	1	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|I<1>,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|H<1>,1|I<1>,1|S<2>,2|C<3>}	109.1225	0.907	2	109.1225	0.823	2	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|I<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|I<1>,3|C<3>}	109.2513	0.387	6	109.2513	0.150	6	108.8025	0.247	37	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]H){1|H<1>,1|N<2>,3|C<3>}	108.4960	0.000	1	108.4960	0.000	1	109.0105	0.529	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]H)(N[5a]N[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a]){1|N<2>,2|H<1>,4|C<3>}	109.5250	0.000	1	109.5250	0.000	1	109.0105	0.529	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]O[5a]){2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>}	114.4490	0.321	2	114.4490	0.103	2	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]O[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|F<1>}	113.8430	0.000	1	113.8430	0.000	1	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	112.1440	0.000	1	112.1440	0.000	1	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H){1|H<1>,1|I<1>,3|C<3>}	113.6915	1.674	2	112.8920	1.789	4	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	112.1550	0.000	1	112.8920	1.789	4	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	112.0300	0.000	1	112.8920	1.789	4	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>}	112.1220	0.000	1	112.1220	0.000	1	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]){2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N){1|C<3>,2|H<1>}	114.0315	0.026	2	114.0315	0.001	2	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]N[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(N[5a]O[5a]){1|C<3>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]N[6a]C){1|N<3>,1|O<1>}	113.4120	0.000	1	113.4120	0.000	1	113.3375	1.169	12	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]C[5])(N[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]C[5])(N[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	116.8430	0.378	4	116.8430	0.143	4	116.8415	0.148	6	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]C[5])(N[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]C[5])(N[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	116.8385	0.559	2	116.8385	0.313	2	116.8415	0.148	6	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	116.7270	0.000	1	116.7270	0.000	1	116.7875	0.007	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	116.8480	0.000	1	116.8480	0.000	1	116.7875	0.007	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,4|C<3>}	103.5330	0.000	1	103.5330	0.000	1	106.1265	13.452	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]O[6a]O)(N[5a]N[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]O[6a]O)(N[5a]N[5a]C){2|C<3>}	108.7200	0.000	1	108.7200	0.000	1	106.1265	13.452	2	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]O[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]O[5a]){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a]){4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]H){5|C<3>}	112.7730	0.000	1	112.7730	0.000	1	112.7730	0.000	1	109.0982	3.173	288	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,1|N<3>,1|S<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|N<3>,1|S<1>,2|H<1>}	108.5810	0.000	1	108.5810	0.000	1	108.5810	0.000	1	111.7070	8.930	9	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:O[5a]-2:	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(O[5a]C[5a]){1|N<2>,1|N<3>,2|C<4>}	109.2100	0.000	1	109.2100	0.000	1	109.2100	0.000	1	111.7070	8.930	9	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5a,6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5a,6a])(S[5a]C[5a]){1|S<2>,3|C<3>}	114.2750	0.040	2	114.2750	0.002	2	114.8162	0.393	4	111.7070	8.930	9	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	115.3000	0.000	1	115.3575	0.007	2	114.8162	0.393	4	111.7070	8.930	9	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){2|C<3>,2|H<1>}	115.4150	0.000	1	115.3575	0.007	2	114.8162	0.393	4	111.7070	8.930	9	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C){1|Cl<1>,1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a])(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	109.6760	0.000	1	109.6760	0.000	1	109.6760	0.000	1	111.7070	8.930	9	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:O[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[6a]O[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[6a]C[6a])(O[5a]C[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[6a]O[5a])(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a]){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[6a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	109.3155	0.151	2	109.3155	0.023	2	109.3155	0.023	2	111.7070	8.930	9	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:2:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5,6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5,6a])(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5,6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	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>}	109.6780	0.000	1	109.6780	0.000	1	109.6780	0.000	1	109.6780	0.000	1	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a]){5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(S[5a]C[5a]){1|S<2>,4|C<3>}	115.5840	0.000	1	115.5840	0.000	1	115.7225	0.038	2	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(N[5a]C[5a]){1|N<2>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a]){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])(S[5a]C[5a]){1|S<2>,4|C<3>}	115.8610	0.000	1	115.8610	0.000	1	115.7225	0.038	2	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.9562	0.540	4	110.9562	0.292	4	110.9562	0.292	4	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a]){1|C<4>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C){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]N[5a]){1|C<4>,1|N<3>,1|S<2>,3|C<3>}	108.8158	0.163	4	108.8158	0.027	4	108.8251	0.016	8	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]N[5a]){1|Se<2>,1|C<4>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C){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]N[5a]){1|Se<2>,1|C<4>,1|N<3>,3|C<3>}	108.8345	0.105	4	108.8345	0.011	4	108.8251	0.016	8	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	109.9420	0.302	6	109.9420	0.091	6	109.9420	0.091	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	N[5a,6]-3:C[5a,6a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a,6]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a,6]){1|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|Cl<1>,2|C<4>,2|H<1>,2|N<2>}	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>}	111.1500	0.000	1	111.1500	0.000	1	111.1500	0.000	1	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	115.3450	0.960	2	115.3450	0.922	2	115.2407	0.494	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	115.0320	0.000	1	115.0320	0.000	1	115.2407	0.494	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	108.0540	0.000	1	108.0540	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]C)(N[5a]C[5a]){1|C<2>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|C<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(O[5a]C[5a]){1|C<2>,1|N<2>,2|C<3>}	108.8705	0.120	2	108.8705	0.014	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]Cl)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	108.4130	0.000	1	108.4130	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	108.1215	0.095	2	108.1215	0.009	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	108.7580	0.000	1	108.1610	0.713	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	107.5640	0.000	1	108.1610	0.713	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	108.3970	0.000	1	108.3970	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	108.8140	0.000	1	108.8140	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(O[5a]C[5a]){1|H<1>,3|C<3>}	107.7450	0.000	1	107.7450	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]Br)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]Br)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|Br<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>}	109.3450	0.000	1	109.3450	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,5|C<3>}	109.1065	0.500	2	109.1065	0.250	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,3|C<3>}	109.0045	0.146	2	109.0045	0.021	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	108.8567	0.122	3	108.8567	0.015	3	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5]O[5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	108.9020	0.000	1	108.9020	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]O[5a]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	108.5830	0.000	1	108.5830	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.6770	0.383	2	109.0560	0.176	5	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	109.3355	0.271	2	109.0560	0.176	5	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	109.2550	0.000	1	109.0560	0.176	5	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	108.7570	0.000	1	108.7570	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){2|C<3>,2|H<1>}	109.0920	0.000	1	108.8860	0.085	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.6800	0.000	1	108.8860	0.085	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	109.0710	0.601	2	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.8250	0.307	2	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	108.7030	0.016	2	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.1197	0.641	4	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|F<1>,1|H<1>,2|C<3>}	108.9560	0.000	1	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	109.2070	0.215	2	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	108.8855	0.409	2	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.5410	0.720	29	108.6025	0.443	44	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	108.9440	0.000	1	108.9440	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	108.5000	0.163	3	108.6578	0.117	4	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	109.1310	0.000	1	108.6578	0.117	4	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	108.8250	0.178	2	108.7872	0.200	33	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	108.3700	0.000	1	108.7872	0.200	33	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	108.7120	0.883	3	108.7872	0.200	33	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	109.2127	0.118	3	108.7872	0.200	33	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	109.0560	0.411	3	108.7872	0.200	33	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.7150	0.411	21	108.7872	0.200	33	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[4])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[4]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	108.4015	0.287	6	108.5311	0.089	10	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[4])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[4]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	108.7255	0.211	4	108.5311	0.089	10	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	108.3670	0.479	2	108.6684	0.378	7	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	109.4910	0.000	1	108.6684	0.378	7	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5]){1|H<1>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.6135	0.624	4	108.6684	0.378	7	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	108.3110	0.000	1	108.3110	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	108.7845	0.600	2	108.7845	0.360	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	109.4525	0.537	2	109.3697	0.165	3	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	109.2040	0.000	1	109.3697	0.165	3	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N[5]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	109.3120	0.000	1	109.3120	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	108.5290	0.000	1	108.8652	0.238	14	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	108.9148	0.531	11	108.8652	0.238	14	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|S<2>}	108.9910	0.000	1	108.8652	0.238	14	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	108.5300	0.000	1	108.8652	0.238	14	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	108.4320	0.064	2	108.4320	0.004	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	109.6190	0.000	1	109.6190	0.000	1	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]O)(N[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	109.5155	0.264	2	109.5155	0.070	2	108.7282	0.292	154	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	114.9025	0.426	2	114.9025	0.182	2	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C[5a])(N[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(S[5a]C[5a]){1|C<4>,1|S<2>,2|C<3>,2|N<2>}	115.3600	0.000	1	115.3600	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	114.9960	0.000	1	114.9960	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	114.6430	0.000	1	114.6430	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	115.0317	0.456	3	114.9513	0.165	4	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	114.7100	0.000	1	114.9513	0.165	4	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	114.8040	0.000	1	114.8040	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6,6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	115.3290	0.000	2	115.3290	0.000	2	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|O<2>,4|C<3>}	115.2910	0.000	1	115.2910	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.4670	0.000	1	115.4670	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|C<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,1|H<1>,4|C<3>}	116.0940	0.000	1	116.0940	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	115.3320	0.000	1	115.4617	0.027	3	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	115.5265	0.172	2	115.4617	0.027	3	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	115.2233	0.498	8	115.2233	0.248	8	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	114.7100	0.000	1	114.7100	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	115.4250	0.206	3	115.4250	0.042	3	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){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)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.0840	0.000	1	115.2549	0.092	24	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	114.7390	0.000	1	115.2549	0.092	24	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.0540	0.198	2	115.2549	0.092	24	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.2018	0.087	4	115.2549	0.092	24	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.2978	0.351	5	115.2549	0.092	24	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	115.8230	0.000	1	115.2549	0.092	24	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.3067	0.299	10	115.2549	0.092	24	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.4080	0.000	1	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.1423	0.371	4	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	115.1760	0.000	1	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.3016	0.704	8	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>}	115.1590	0.000	1	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|F<1>,1|H<1>,2|C<3>}	115.3205	0.671	2	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	115.3110	0.271	3	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|S<4>,2|C<3>}	115.6520	0.000	1	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	114.4370	0.000	1	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.0737	0.584	122	115.0999	0.330	144	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	115.0865	0.177	2	115.3357	0.202	3	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	115.8340	0.000	1	115.3357	0.202	3	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	114.3500	0.000	1	114.4256	0.522	5	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	114.4445	0.833	4	114.4256	0.522	5	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,2|H<1>}	115.5260	0.000	1	115.1846	0.622	74	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	115.6930	0.000	1	115.1846	0.622	74	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	114.9585	0.379	41	115.1846	0.622	74	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	115.6170	0.697	2	115.1846	0.622	74	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.4451	1.108	29	115.1846	0.622	74	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	115.3450	0.000	1	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	115.2120	0.000	1	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	114.5810	0.000	1	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	114.0815	1.175	2	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){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)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	115.7445	0.856	2	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	114.7440	0.000	1	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	115.0085	0.400	6	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.3435	0.262	2	115.0170	0.428	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6]){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	114.8910	0.000	1	115.2657	0.262	3	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	115.4530	0.560	2	115.2657	0.262	3	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	114.7203	0.540	3	114.5744	0.234	5	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,3|H<1>}	114.0450	0.000	1	114.5744	0.234	5	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	114.6660	0.000	1	114.5744	0.234	5	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	115.4030	0.000	1	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	114.8320	0.235	3	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	115.2745	1.184	4	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<4>}	116.2730	0.000	1	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	115.4341	0.718	19	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	113.8420	2.250	2	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	116.7360	0.000	1	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	115.3573	0.459	7	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	115.0004	0.348	5	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	115.3561	0.326	19	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<4>}	115.5647	0.379	3	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	115.6240	0.465	3	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	115.2535	0.587	51	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	115.2980	0.260	7	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	115.1782	0.290	4	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	115.7020	0.000	1	115.2992	0.389	131	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	116.2210	0.000	1	115.4719	0.178	7	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	115.6560	0.000	1	115.4719	0.178	7	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	115.2520	0.000	1	115.4719	0.178	7	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	115.5720	0.000	1	115.4719	0.178	7	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	115.5250	0.000	1	115.4719	0.178	7	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	115.0385	0.197	2	115.4719	0.178	7	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	114.8620	1.133	2	115.5646	0.372	10	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	115.4430	0.122	2	115.5646	0.372	10	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	115.8393	0.341	6	115.5646	0.372	10	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	115.7466	0.433	5	115.7466	0.187	5	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|P<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<2>,2|H<1>}	114.4030	0.000	1	114.9486	0.370	10	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|P<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,2|H<1>}	114.7165	0.101	2	114.9486	0.370	10	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|P<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<4>,2|H<1>}	115.0929	0.680	7	114.9486	0.370	10	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<1>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<1>,2|H<1>}	114.6360	1.700	2	115.3241	0.604	53	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	115.1430	0.000	1	115.3241	0.604	53	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	115.4585	0.795	40	115.3241	0.604	53	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<4>,2|H<1>}	114.9421	0.270	10	115.3241	0.604	53	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]I)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]I)(N[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|I<1>,1|N<3>}	115.6605	0.721	2	115.6605	0.519	2	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	115.7130	0.000	1	115.7130	0.000	1	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	115.8116	0.626	16	115.8116	0.392	16	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a]){1|C<4>,1|N<3>,1|O<1>}	116.2870	0.000	1	116.2775	0.000	2	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]N[6a]O)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a]){1|C<4>,1|N<3>,1|O<1>}	116.2680	0.000	1	116.2775	0.000	2	115.2282	0.424	541	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<2>}	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>}	110.3510	0.000	1	110.4470	0.009	6	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<2>}	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>}	110.4807	0.051	3	110.4470	0.009	6	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<2>}	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>}	110.4445	0.161	2	110.4470	0.009	6	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,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]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C)(N[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|N<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>}	109.0420	0.000	1	109.0420	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|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>}	109.8640	0.000	1	109.8640	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	110.0113	0.248	10	109.9882	0.061	11	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,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]){1|H<1>,1|O<2>,2|C<3>}	109.7570	0.000	1	109.9882	0.061	11	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,2|H<1>,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>}	108.9730	0.000	1	108.9730	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|N<2>,2|H<1>}	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>}	109.8180	0.000	1	109.8495	0.002	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|N<2>,2|H<1>}	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>}	109.8810	0.000	1	109.8495	0.002	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	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>}	109.2977	0.308	3	109.2977	0.095	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<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>}	111.8520	0.000	1	111.8520	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,3|N<2>}	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>}	109.6420	0.000	1	109.6420	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,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)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,2|N<2>,3|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>}	109.7950	0.000	1	110.1465	0.247	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,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)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,2|N<2>,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>}	110.4980	0.000	1	110.1465	0.247	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<2>}	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>}	109.9237	0.422	15	109.8944	0.180	16	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<2>}	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>}	109.4560	0.000	1	109.8944	0.180	16	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|N<2>}	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>}	110.2820	0.000	1	110.2820	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	109.8540	0.198	2	109.8540	0.039	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	111.1890	0.000	1	110.8870	0.210	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.8545	0.692	2	110.8870	0.210	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.6500	0.000	1	110.8870	0.210	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	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>}	110.1320	0.000	1	110.6303	0.187	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5a]N[6a])(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	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>}	110.8795	0.049	2	110.6303	0.187	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a])	N[5a](C[5a,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])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,2|N<2>,3|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>}	110.5340	0.000	1	110.5340	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C[3])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C[3])(N[5a]C[5a]){1|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<4>,2|N<2>}	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>}	110.5860	0.000	1	110.5860	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C[3])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C[3])(N[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|N<2>}	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>}	110.2880	0.000	1	110.2880	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C[4])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C[4])(N[5a]C[5a]){1|C<3>,2|H<1>,4|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,1|N<3>,2|C<4>}	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>}	109.8355	0.411	2	109.8355	0.169	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	111.3223	0.078	3	110.9057	0.160	19	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	110.6757	0.313	11	110.9057	0.160	19	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	110.9487	0.237	3	110.9057	0.160	19	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<3>,2|N<2>}	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>}	111.4815	0.107	2	110.9057	0.160	19	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	110.8790	0.000	1	111.0041	0.202	13	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	111.0973	0.520	7	111.0041	0.202	13	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	110.7350	0.000	1	111.0041	0.202	13	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	110.3920	0.000	1	111.0041	0.202	13	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	111.1920	0.455	2	111.0041	0.202	13	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	110.9820	0.000	1	111.0041	0.202	13	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	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>}	110.8905	0.100	2	110.8905	0.010	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<3>,2|N<2>}	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>}	111.7320	0.000	1	111.3270	0.328	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<3>,2|N<2>}	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>}	110.9220	0.000	1	111.3270	0.328	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|Co<6>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|Co<6>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	109.1390	0.000	1	109.1390	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|H<1>,2|N<2>}	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>}	109.9200	0.000	1	109.9862	0.206	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|H<1>,2|N<2>}	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>}	110.6450	0.000	1	109.9862	0.206	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|H<1>,2|N<2>}	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>}	109.6900	0.062	2	109.9862	0.206	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]S)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]){1|C<3>,1|H<1>,1|S<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|S<4>,2|N<2>}	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>}	111.3180	0.126	2	111.3180	0.016	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|N<2>}	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>}	110.1904	0.355	5	110.1904	0.126	5	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|N<2>}	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>}	110.4330	0.000	1	110.4330	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|N<2>}	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>}	111.3655	0.069	2	111.3655	0.005	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,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)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|N<2>}	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>}	111.0710	0.000	1	111.0710	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,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[5])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|N<3>,2|C<3>,2|N<2>}	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>}	111.0619	0.410	19	111.0619	0.168	19	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,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])(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|N<3>,2|N<2>,3|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>}	110.6690	0.356	2	110.6690	0.127	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>}	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>}	111.5010	0.000	1	111.0505	0.275	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>}	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>}	110.9003	0.526	3	111.0505	0.275	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|D<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]D){1|C<4>,1|N<3>,2|N<2>}	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>}	110.4530	0.000	1	110.4530	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	111.5140	0.000	1	111.5140	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.5184	0.383	10	110.5256	0.196	57	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.5330	0.000	1	110.5256	0.196	57	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.7904	0.282	5	110.5256	0.196	57	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.4677	0.468	39	110.5256	0.196	57	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,3|N<2>}	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>}	110.8810	0.000	1	110.5256	0.196	57	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,3|N<2>}	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>}	111.1700	0.000	1	110.5256	0.196	57	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.6230	0.580	2	110.6230	0.336	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.8860	0.000	1	110.6395	0.112	27	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.7525	0.426	2	110.6395	0.112	27	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.6593	0.365	17	110.6395	0.112	27	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.3860	0.000	1	110.6395	0.112	27	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.4872	0.261	5	110.6395	0.112	27	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,3|N<2>}	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>}	110.8460	0.000	1	110.6395	0.112	27	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	110.7270	0.000	1	110.9500	0.044	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	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>}	111.0615	0.112	2	110.9500	0.044	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<3>,2|N<2>}	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>}	110.7915	0.303	2	110.7915	0.092	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|Co<6>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Co<6>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	109.6985	0.269	2	109.6985	0.073	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	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>}	110.2951	0.393	8	110.3371	0.225	28	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	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>}	110.3538	0.512	20	110.3371	0.225	28	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pt)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|Pt<4>,1|C<3>,1|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pt){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Pt<4>,1|H<1>,1|N<2>,1|N<3>}	110.1400	0.000	1	110.1400	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|C<4>,1|N<3>,2|N<2>}	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>}	111.1050	0.182	3	111.1050	0.033	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	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>}	111.3590	0.000	1	111.3590	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|N<2>}	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>}	109.6670	0.000	1	110.7820	1.596	21	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	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>}	110.6910	0.000	1	110.7820	1.596	21	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	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>}	110.8513	1.341	18	110.7820	1.596	21	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|Pt<4>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	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>}	110.7390	0.000	1	110.7820	1.596	21	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|N<2>}	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>}	110.7170	0.000	1	110.7342	0.226	18	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<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|O<1>,2|H<1>,2|N<3>}	110.7270	0.332	2	110.7342	0.226	18	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<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<3>,1|O<1>,1|O<2>,3|H<1>}	110.3300	0.559	4	110.7342	0.226	18	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<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>}	110.8814	0.457	10	110.7342	0.226	18	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<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>}	110.9110	0.000	1	110.7342	0.226	18	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<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>}	109.6713	0.890	6	109.6713	0.793	6	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	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>}	111.5210	0.000	1	111.3245	0.077	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	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>}	111.1280	0.000	1	111.3245	0.077	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|O<2>,2|N<2>}	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>}	109.9960	0.000	1	110.1295	0.036	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	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>}	110.2630	0.000	1	110.1295	0.036	2	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|N<2>,1|N<3>,1|O<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|H<1>,1|O<1>,1|O<2>,3|N<3>}	109.4760	0.000	1	109.4760	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]P)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]P)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|P<4>,2|N<2>}	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>}	110.3350	0.000	1	110.2517	0.011	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]P)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]P)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|P<4>,2|N<2>}	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>}	110.2100	0.112	2	110.2517	0.011	3	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|N<2>}	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>}	110.8250	0.000	1	111.1258	0.713	6	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|N<2>}	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>}	109.6010	0.000	1	111.1258	0.713	6	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|S<2>,2|N<2>}	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>}	111.5823	0.324	4	111.1258	0.713	6	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|S<2>,2|N<2>}	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>}	110.7260	0.000	1	110.3512	0.197	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|S<2>,2|N<2>}	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>}	110.2263	0.450	3	110.3512	0.197	4	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]S)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|C<4>,1|S<2>,2|N<2>}	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>}	110.6070	0.000	1	110.6070	0.000	1	110.5472	0.440	329	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){2|C<3>,2|H<1>}	107.0577	0.280	4	107.0577	0.079	4	107.2031	1.903	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>}	107.1170	0.000	1	107.9387	0.568	3	107.2031	1.903	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){3|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|H<1>,1|O<1>,2|N<3>}	108.3495	0.351	2	107.9387	0.568	3	107.2031	1.903	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(N[5a]C[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>}	108.1415	0.159	2	108.1415	0.025	2	107.2031	1.903	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]H)(N[5a]C[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]H)(N[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>}	103.7010	0.000	1	103.7010	0.000	1	107.2031	1.903	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	108.9050	0.000	1	108.9050	0.000	1	109.5203	0.628	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	108.7800	0.000	1	108.7800	0.000	1	109.5203	0.628	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,4|C<3>}	108.8750	0.000	1	108.8750	0.000	1	109.5203	0.628	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]N[6a]C[3])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]N[6a]C[3])(N[5a]C[5a]){1|H<1>,2|C<3>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	109.8010	0.000	1	109.8010	0.000	1	109.5203	0.628	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]N[6a]O)(N[5a]C[5a]){2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	110.0360	0.000	1	110.0360	0.000	1	109.5203	0.628	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]O[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a]O[6a]O)(N[5a]C[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a]){1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	110.7250	0.000	1	110.7250	0.000	1	109.5203	0.628	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	115.5355	0.118	2	115.5355	0.014	2	115.9827	0.607	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a]O[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a]O[6a]O)(N[5a]C[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	116.8770	0.000	1	116.8770	0.000	1	115.9827	0.607	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	108.2677	0.293	6	108.2677	0.086	6	108.2677	0.086	6	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(N[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|Br<1>,1|C<3>,1|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6]){1|Br<1>,1|C<4>,1|H<1>,2|N<2>,2|O<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	111.3510	0.000	1	111.3510	0.000	1	111.3510	0.000	1	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(O[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a]O)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H){1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(O[6a]C[6a]){1|H<1>,1|O<1>,2|C<3>}	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	108.4638	0.136	4	108.4638	0.019	4	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	108.4090	0.000	1	108.6804	0.296	59	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	108.7670	0.000	1	108.6804	0.296	59	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	108.6836	0.552	57	108.6804	0.296	59	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	108.5965	0.351	22	108.6098	0.290	38	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	108.6282	0.737	16	108.6098	0.290	38	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>}	107.8820	0.000	1	107.8820	0.000	1	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[6]){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]N[5a]){1|C<3>,1|C<4>,2|H<1>}	108.8365	0.142	2	108.8365	0.020	2	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C){1|Cl<1>,1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>}	109.6560	0.000	1	109.6560	0.000	1	108.6512	0.288	105	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[6])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]2)(N[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[6])(N[5a]N[5a]){2|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a]){1|N<2>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<1>,3|C<3>}	108.2690	0.000	1	108.2690	0.000	1	107.4972	0.281	5	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Cu)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|Cu<5>,1|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Cu){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a]){1|Cu<5>,1|N<3>,2|O<1>}	107.4165	0.496	2	107.4165	0.246	2	107.4972	0.281	5	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Ni)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|Ni<6>,1|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Ni){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a]){1|Ni<6>,1|N<3>,2|O<1>}	107.1920	0.288	2	107.1920	0.083	2	107.4972	0.281	5	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]O[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]O[6a]O)(N[5a]N[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C){1|C<3>,1|O<1>,1|O<2>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	109.3280	0.000	1	109.3280	0.000	1	109.3280	0.000	1	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|B<6>,1|C<3>,2|H<1>}	N[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,2|C<3>,5|B<6>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|B<6>,1|C<3>,2|H<1>}	115.1470	0.083	2	115.1470	0.007	2	115.1597	0.004	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a]C[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<6>,2|H<1>}	N[5a](C[5a]C[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<6>,1|H<1>,2|C<3>,4|B<6>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<6>,2|H<1>}	115.1850	0.000	1	115.1850	0.000	1	115.1597	0.004	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	111.4505	0.266	4	111.4505	0.071	4	111.5345	0.126	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|H<1>,1|O<1>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	111.1565	0.342	2	111.4183	0.264	3	111.5345	0.126	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	111.9420	0.000	1	111.4183	0.264	3	111.5345	0.126	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	111.6010	0.102	2	111.6010	0.010	2	111.5345	0.126	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]H)(N[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|H<1>}	112.0860	0.000	1	112.0860	0.000	1	111.5345	0.126	10	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[6])(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[6a]N[5a]){5|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[6])(N[5a]N[5a]){2|C<4>,3|C<3>}	110.7210	0.000	1	110.7210	0.000	1	110.5532	0.104	5	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]Cu)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a]){1|Cu<5>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]Cu){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|Cu<5>,1|C<3>,2|C<4>}	110.4995	0.183	2	110.4995	0.034	2	110.5532	0.104	5	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]Ni)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]N[5a]){1|Ni<6>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]Ni){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|Ni<6>,1|C<3>,2|C<4>}	110.5230	0.588	2	110.5230	0.346	2	110.5532	0.104	5	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(N[5a]C[5a]){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a]){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<4>,3|C<3>}	108.7340	0.672	2	108.7340	0.451	2	108.7340	0.451	2	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Br)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]Br)(S[5a]C[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]C[5a]){2|Br<1>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Br){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]Br)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>}	115.2110	0.000	1	115.2110	0.000	1	115.9313	0.449	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	116.2915	0.347	2	116.2915	0.121	2	115.9313	0.449	3	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]O[6a]O)(N[5a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]O[6a]O)(N[5a]N[5a]){1|C<4>,2|C<3>}	108.8200	0.000	1	108.8200	0.000	1	108.8200	0.000	1	112.2370	8.573	1210	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]){1|C<4>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]C){1|H<1>,1|N<2>,4|C<3>}	111.4820	0.000	1	111.4820	0.000	1	112.7815	3.377	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]){1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	114.0810	0.000	1	114.0810	0.000	1	112.7815	3.377	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5,6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	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](C[5a,6a]N[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]){1|N<2>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|N<2>,4|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>}	112.7470	0.000	1	112.7470	0.000	1	112.7470	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]){1|C<4>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|C<4>,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>}	110.8940	0.079	2	110.8940	0.006	2	110.4362	0.190	5	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C){1|H<1>,1|N<3>,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>}	110.1310	0.166	3	110.1310	0.028	3	110.4362	0.190	5	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|H<1>,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>}	111.1560	0.000	1	111.1560	0.000	1	111.1560	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])	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,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a]){1|H<1>,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>}	110.7870	0.654	3	110.5238	0.562	4	110.5995	0.943	30	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])	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,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a]){1|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]H){1|H<1>,1|N<3>,4|C<3>}	109.7340	0.000	1	110.5238	0.562	4	110.5995	0.943	30	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a]){1|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]H){1|H<1>,1|N<3>,4|C<3>}	110.5474	1.070	19	110.5474	1.145	19	110.5995	0.943	30	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(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]C[6a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){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]C[6a]){1|N<3>,2|H<1>,5|C<3>}	111.8425	0.592	2	111.8425	0.350	2	110.5995	0.943	30	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(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,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){1|H<1>,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>}	110.3610	0.561	5	110.3610	0.315	5	110.5995	0.943	30	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a]){2|C<4>,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>}	110.2980	0.000	1	110.2980	0.000	1	110.2805	1.216	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	110.6615	1.658	2	110.6615	2.750	2	110.2805	1.216	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[6]){1|C<2>,1|C<4>,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>}	109.5010	0.000	1	109.5010	0.000	1	110.2805	1.216	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a]){1|H<1>,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>}	111.1610	0.000	1	111.1610	0.000	1	111.1930	0.002	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){1|H<1>,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>}	111.2250	0.000	1	111.2250	0.000	1	111.1930	0.002	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5,5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5,5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,6a]N[5,5a])	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[5a,6a](C[5a,6a]C[6a,6a]N[5,5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5,5a]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,6a]N[5,5a]){1|C<4>,5|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>}	112.3740	0.000	1	112.3740	0.000	1	112.3740	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,5a]C[5a,6])	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,6a](C[5a,6a]C[6a,6a]N[5a,5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,5a]){1|B<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,5a]C[5a,6]){1|B<4>,1|N<3>,4|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>}	111.4670	0.000	1	111.4670	0.000	1	111.4670	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a,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,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a,6]){6|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>}	112.4440	0.000	1	112.4440	0.000	1	112.4360	0.262	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a,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,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a,6]){1|C<4>,5|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>}	112.2045	0.687	2	112.4333	0.393	3	112.4360	0.262	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a,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,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a,6]){6|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>}	112.8910	0.000	1	112.4333	0.393	3	112.4360	0.262	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a,6a])	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[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a,6a]){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>}	112.6950	0.000	1	112.5545	0.039	2	112.8278	0.284	5	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a,6a])	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[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a,6a]){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|H<1>,7|C<3>}	112.4140	0.000	1	112.5545	0.039	2	112.8278	0.284	5	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a,6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])	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[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a]){1|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,6a]C[5a,6a]C[6a]){2|H<1>,6|C<3>}	113.0100	0.651	3	113.0100	0.424	3	112.8278	0.284	5	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a,6a])	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[5a,6a]C[6a,6a]N[5a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]N[5a,6a]){6|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>}	112.9710	0.000	1	112.9710	0.000	1	112.9710	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,5|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>}	111.8653	0.555	3	111.8653	0.308	3	111.9715	0.250	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|N<2>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,5|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>}	112.2900	0.000	1	112.2900	0.000	1	111.9715	0.250	4	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6a]-3:N[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])	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](C[5a,6a]N[5a,6a]N[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a]){1|H<1>,1|N<3>,4|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>}	111.7450	0.000	1	111.7450	0.000	1	111.7450	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a]){1|H<1>,1|N<3>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,5|C<3>}	110.6980	0.000	1	110.6980	0.000	1	110.6980	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|H<1>,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>}	106.0540	0.000	1	106.0540	0.000	1	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	111.3450	0.000	1	111.3450	0.000	1	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){6|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>}	111.4865	0.252	2	111.4865	0.064	2	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|H<1>,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>}	110.1703	0.422	3	110.1703	0.178	3	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|C<4>,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>}	111.4004	0.370	8	111.4004	0.137	8	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|S<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]C[5a]C[6a]){1|H<1>,7|C<3>}	111.5215	0.377	4	111.5215	0.142	4	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	111.4905	0.129	2	111.4415	0.031	4	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	111.3925	0.257	2	111.4415	0.031	4	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<2>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){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>,1|N<2>,6|C<3>}	111.4598	0.140	6	111.3758	0.083	67	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){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>}	111.3675	0.299	61	111.3758	0.083	67	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|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]H){1|H<1>,1|N<2>,4|C<3>}	110.7193	0.516	10	110.4936	0.545	22	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|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]H){1|H<1>,5|C<3>}	110.3056	0.859	12	110.4936	0.545	22	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C){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[6a]){1|H<1>,7|C<3>}	111.9240	0.000	1	111.9240	0.000	1	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]Ir)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|Ir<6>,1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[5]){1|Ir<6>,2|N<3>,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]Ir){1|H<1>,1|N<2>,4|C<3>}	109.9070	0.000	1	109.9070	0.000	1	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6]){1|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]H){1|H<1>,5|C<3>}	110.7230	0.000	1	110.7230	0.000	1	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]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]C)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H){1|C<4>,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>}	111.1934	0.618	5	111.1934	0.382	5	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H){1|H<1>,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>}	111.2890	0.000	1	110.1857	1.119	3	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H){1|H<1>,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>}	109.6340	0.642	2	110.1857	1.119	3	111.1061	0.581	123	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	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[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|N<3>,5|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>}	110.2255	0.262	2	110.2255	0.069	2	110.2255	0.069	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]N[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]N[5a,6a]){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,5|C<3>}	112.2990	0.000	1	112.2990	0.000	1	112.2990	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<3>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]N){4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,1|N<3>,4|C<3>}	112.6200	0.000	1	112.6200	0.000	1	112.6200	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6])	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]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,6a]H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6]){1|H<1>,4|C<3>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,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,6a]H){1|C<4>,1|H<1>,4|C<3>}	111.0330	0.000	1	111.0330	0.000	1	111.0330	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a,6]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|Br<1>,2|C<3>,2|C<4>,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){2|Br<1>,1|C<3>,2|C<4>,2|H<1>}	109.5560	0.000	1	109.5560	0.000	1	109.9270	0.275	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]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,6a](C[5a,6a]N[5a,6]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a,6]){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6]){1|Cl<1>,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){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	110.2980	0.000	1	110.2980	0.000	1	109.9270	0.275	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	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,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	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>}	110.3150	0.000	1	110.3150	0.000	1	110.3150	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]N[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|N<3>,2|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]N[6a]C){1|C<4>,1|N<2>,1|N<3>,3|C<3>}	112.1830	0.000	1	112.1830	0.000	1	112.1830	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]Co)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Co<5>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Co<5>,1|H<1>,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]Co){1|H<1>,1|O<2>,4|C<3>}	108.6540	0.000	1	109.3240	0.462	3	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]Co)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Co<6>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Co<6>,1|H<1>,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]Co){1|H<1>,1|O<2>,4|C<3>}	109.6590	0.501	2	109.3240	0.462	3	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|H<1>,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>}	110.4245	0.210	4	110.0227	0.370	10	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|H<1>,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<1>,3|C<3>}	109.1670	0.000	1	110.0227	0.370	10	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|H<1>,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|H<1>,1|O<1>,4|C<3>}	109.8724	0.653	5	110.0227	0.370	10	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	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,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|Fe<10>,2|C<3>,2|C<4>,2|H<1>}	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>}	110.7000	0.000	1	110.7000	0.000	1	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]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]C)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,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]C){1|N<3>,2|C<3>,3|H<1>}	110.8950	0.000	1	110.8950	0.000	1	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]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,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	110.0410	0.373	2	110.0410	0.139	2	109.9927	0.441	17	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>}	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>}	109.0115	1.091	2	109.0115	1.190	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|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>}	109.9170	0.000	1	109.9170	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,2|H<1>,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>}	109.5710	0.000	1	109.8355	0.140	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|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>}	110.1000	0.000	1	109.8355	0.140	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]Ru)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|Ru<6>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]Ru){1|H<1>,1|N<2>,2|C<3>}	108.0990	0.000	1	108.0990	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	109.7020	0.000	1	109.7020	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	107.3910	0.000	1	107.3910	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,3|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>}	109.3745	0.534	2	109.3745	0.285	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|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>}	109.8410	0.000	1	109.8410	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){2|C<3>,2|H<1>,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>}	110.4520	0.000	1	110.4520	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	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>}	108.9690	0.564	2	108.9690	0.318	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,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]C){1|C<4>,3|C<3>}	110.2310	0.415	8	110.2310	0.173	8	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,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>}	109.9097	0.328	3	109.9097	0.107	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|Br<1>,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]C){1|Br<1>,1|C<4>,2|C<3>}	111.2455	0.293	4	111.2455	0.086	4	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Br<1>,1|H<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>}	110.1540	0.000	1	110.1540	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Br<1>,1|H<1>,4|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>}	109.2150	0.348	2	109.2150	0.121	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|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>}	109.7170	0.000	1	109.7170	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,5|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>}	110.0360	0.136	2	110.0360	0.018	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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|C<4>,1|H<1>,2|C<3>}	110.9980	0.000	1	110.9980	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){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|H<1>,2|C<4>}	110.4120	0.000	1	109.8520	0.627	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){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){2|C<3>,2|C<4>}	109.2920	0.000	1	109.8520	0.627	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){2|C<3>,2|C<4>}	108.5010	1.706	2	108.5010	2.909	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){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>}	110.7960	0.000	1	110.7960	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]){2|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,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>}	111.0170	0.000	1	111.0170	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]){2|Cl<1>,1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|H<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>}	109.6110	0.468	3	109.6110	0.219	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]){1|H<1>,2|C<3>,2|F<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|F<1>,1|H<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>}	110.5700	0.004	5	110.5700	0.000	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]){1|C<3>,2|F<1>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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>,2|F<1>}	109.4890	0.236	2	109.4890	0.056	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){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]C){2|C<3>,2|H<1>}	110.1150	0.000	1	110.1115	0.160	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,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>}	109.9342	0.510	4	110.1115	0.160	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[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]C){2|C<3>,2|H<1>}	110.2230	0.000	1	110.1115	0.160	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,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>}	110.3055	0.093	4	110.1115	0.160	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){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]C){2|C<3>,2|H<1>}	110.0205	0.808	2	110.1115	0.160	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){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]H){2|C<3>,2|H<1>}	109.4860	0.000	1	110.0796	0.486	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,1|N<3>,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){2|C<3>,2|H<1>}	112.0840	0.000	1	110.0796	0.486	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){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]H){1|H<1>,1|O<2>,2|C<3>}	109.5510	0.000	1	110.0796	0.486	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){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]H){2|C<3>,2|H<1>}	109.8670	0.175	7	110.0796	0.486	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){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){2|C<3>,2|H<1>}	110.3150	0.000	1	110.0796	0.486	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|O<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]H){2|C<3>,2|H<1>}	110.4500	0.000	1	110.0796	0.486	12	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,2|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>}	110.1770	0.000	1	110.1770	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]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|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|H<1>,4|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>}	108.9070	0.000	1	108.9070	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(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|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|H<1>,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>}	109.5943	0.443	3	109.5943	0.197	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]2){1|N<2>,2|H<1>,3|C<3>}	109.9265	0.023	2	109.9265	0.001	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]C){2|C<3>,2|H<1>}	110.0325	0.286	21	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]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]C){2|C<3>,2|H<1>}	109.5574	1.121	21	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	110.1680	0.107	2	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]C){1|C<2>,1|H<1>,2|C<3>}	110.3780	0.014	2	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]C){2|C<3>,2|H<1>}	109.8849	0.678	67	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]C){2|C<3>,2|H<1>}	110.0660	0.000	1	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]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]C){1|C<4>,1|H<1>,2|C<3>}	110.0500	0.229	3	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]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]C){2|C<3>,2|H<1>}	109.8400	0.074	2	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]C){1|C<4>,1|H<1>,2|C<3>}	109.5830	0.000	1	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]C){2|C<3>,2|H<1>}	109.8915	0.199	2	109.8691	0.502	122	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|F<1>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]H){1|H<1>,1|N<3>,2|C<3>}	110.5130	0.000	1	109.4596	1.424	121	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]H){2|C<3>,2|H<1>}	109.7340	0.078	2	109.4596	1.424	121	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]H){2|C<3>,2|H<1>}	109.3472	2.402	20	109.4596	1.424	121	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]H){1|H<1>,1|N<3>,2|C<3>}	109.4590	0.840	2	109.4596	1.424	121	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]H){1|H<1>,3|C<3>}	110.0860	0.000	1	109.4596	1.424	121	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]H){2|C<3>,2|H<1>}	109.4535	0.791	94	109.4596	1.424	121	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]H){2|C<3>,2|H<1>}	110.0620	0.000	1	109.4596	1.424	121	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){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]S){2|C<3>,2|H<1>}	110.7680	0.000	1	110.7680	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,5|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>}	110.2420	0.000	1	110.2420	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|C<3>,1|N<3>,2|H<1>}	110.4360	0.000	1	110.4360	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>}	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>}	109.7310	0.000	1	109.7310	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){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]2){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	110.7350	0.000	1	110.7350	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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>,2|H<1>}	109.8510	0.000	1	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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|H<1>,2|C<4>}	110.2150	0.000	1	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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>,2|H<1>}	109.6630	0.818	53	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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){2|C<3>,2|H<1>}	110.0036	0.304	8	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){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|C<4>,2|H<1>}	110.0778	0.204	4	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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>,2|H<1>}	109.6767	0.126	3	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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<4>,1|H<1>,2|C<3>}	110.3230	0.075	2	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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){2|C<3>,2|H<1>}	110.0450	0.000	1	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){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){2|C<3>,2|H<1>}	110.2395	0.156	2	109.7699	0.519	75	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	110.0350	0.000	1	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){1|C<3>,1|C<4>,2|H<1>}	109.7940	0.341	2	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	109.5680	0.115	4	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){1|C<3>,1|C<4>,2|H<1>}	109.2326	1.107	104	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){1|C<3>,1|H<1>,2|C<4>}	109.6930	0.000	1	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){1|C<4>,1|H<1>,2|C<3>}	109.1900	0.615	2	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	110.0130	0.000	1	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]H){2|C<3>,2|H<1>}	109.9952	0.329	9	109.3237	1.093	124	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|P<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,1|P<3>,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>}	110.2242	0.215	6	110.2242	0.046	6	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){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]S){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	110.9390	0.000	1	111.8900	1.809	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){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]S){2|C<3>,2|H<1>}	112.8410	0.000	1	111.8900	1.809	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3]){2|C<3>,2|C<4>,3|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>}	109.0860	0.000	1	109.0860	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4]){2|C<3>,2|C<4>,3|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>}	109.4123	0.129	3	109.4123	0.017	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,3|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>}	109.9910	0.000	1	110.0385	0.005	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,2|C<3>,2|C<4>,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>}	110.0860	0.000	1	110.0385	0.005	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|N<3>,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>}	109.9460	0.000	1	110.0246	0.075	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|N<3>,3|C<3>,3|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>}	109.9890	0.000	1	110.0246	0.075	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){2|C<3>,2|H<1>,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>}	109.6420	0.000	1	110.0246	0.075	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){2|C<3>,2|H<1>,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>}	110.2730	0.151	2	110.0246	0.075	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){2|C<3>,2|H<1>,3|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>}	109.6542	0.394	4	109.8654	0.148	7	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){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]C){2|C<3>,2|H<1>}	110.1670	0.000	1	109.8654	0.148	7	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){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]C){2|C<3>,2|H<1>}	110.1370	0.065	2	109.8654	0.148	7	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|O<2>,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>}	109.6750	0.000	1	108.9769	3.192	8	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|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]H){2|C<3>,2|H<1>}	105.9510	0.000	1	108.9769	3.192	8	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){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){2|C<3>,2|H<1>}	110.5190	0.000	1	108.9769	3.192	8	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(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|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){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]H){2|C<3>,2|H<1>}	109.1340	1.597	5	108.9769	3.192	8	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl){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>,2|H<1>}	110.3170	0.383	4	110.3596	0.119	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl){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>,2|H<1>}	110.5300	0.000	1	110.3596	0.119	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]2){1|N<3>,2|C<3>,3|H<1>}	110.5165	0.064	2	110.5140	0.002	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]2){1|N<2>,2|C<3>,3|H<1>}	110.5090	0.000	1	110.5140	0.002	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<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]C){1|C<3>,1|C<4>,2|H<1>}	110.1220	0.000	1	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|C<3>,3|H<1>}	109.8433	0.341	3	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|C<3>,1|N<3>,2|H<1>}	110.2780	0.205	4	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|C<3>,1|O<2>,2|H<1>}	109.3820	0.000	1	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|C<3>,3|H<1>}	109.8541	0.789	74	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|C<3>,1|C<4>,2|H<1>}	110.1333	0.590	9	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|Cl<1>,1|C<3>,2|H<1>}	110.0470	0.000	1	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]C){1|C<3>,3|H<1>}	110.2514	0.399	8	109.9268	0.522	101	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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|C<4>,2|H<1>}	109.2232	0.690	6	108.6809	3.646	22	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|F<1>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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|F<1>,2|H<1>}	105.3010	0.000	1	108.6809	3.646	22	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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>,3|H<1>}	109.2205	0.227	2	108.6809	3.646	22	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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>,3|H<1>}	108.7486	2.280	12	108.6809	3.646	22	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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){2|C<3>,2|H<1>}	106.9160	0.000	1	108.6809	3.646	22	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]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]S){1|C<3>,3|H<1>}	111.8670	0.000	1	111.8670	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I){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|I<1>,2|H<1>}	110.0580	0.000	1	110.0580	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|N<2>,2|H<1>}	110.5220	0.000	1	110.2846	0.464	10	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|H<1>,1|N<3>,1|O<2>}	110.5980	0.000	1	110.2846	0.464	10	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|N<3>,2|H<1>}	110.0480	0.307	3	110.2846	0.464	10	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|N<2>,2|H<1>}	109.9243	0.442	4	110.2846	0.464	10	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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>}	111.8850	0.000	1	110.2846	0.464	10	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|C<4>,1|H<1>,1|N<2>}	110.4143	1.257	3	110.1495	0.241	42	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|N<2>,2|H<1>}	109.9637	0.307	6	110.1495	0.241	42	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|H<1>,1|N<3>,1|S<2>}	110.2920	0.203	3	110.1495	0.241	42	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|N<3>,2|H<1>}	110.1584	0.445	29	110.1495	0.241	42	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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|H<1>,1|N<3>,2|C<3>}	109.7830	0.000	1	110.1495	0.241	42	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,1|N<2>,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>}	110.3530	0.000	1	110.3530	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,1|P<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,1|P<4>,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>}	110.7870	0.000	1	110.7870	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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]S){1|C<3>,1|N<3>,2|H<1>}	111.0300	0.031	2	111.1330	0.032	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){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]S){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	111.3390	0.000	1	111.1330	0.032	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){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]C){1|C<3>,1|N<3>,2|H<1>}	110.7950	0.000	1	110.7950	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){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]H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	110.5520	0.000	1	110.1800	0.276	9	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){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]H){1|C<3>,1|N<3>,2|H<1>}	110.1335	0.542	8	110.1800	0.276	9	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,2|C<3>,3|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>}	110.2010	0.092	2	110.2010	0.008	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|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]H){1|C<3>,1|N<3>,2|H<1>}	110.0070	0.000	1	110.0070	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|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>}	110.7553	0.259	6	110.7553	0.067	6	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){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|P<4>,2|H<1>}	110.3280	0.000	1	110.3280	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,1|S<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|S<3>,2|H<1>}	110.2560	0.000	1	110.4220	0.515	13	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|H<1>,1|N<3>,1|S<2>}	110.3620	0.279	2	110.4220	0.515	13	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|S<2>,2|H<1>}	110.3927	0.848	9	110.4220	0.515	13	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|S<2>,2|H<1>}	110.9720	0.000	1	110.4220	0.515	13	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|C<4>,1|H<1>,1|S<2>}	109.9560	0.000	1	109.7610	0.679	19	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|H<1>,1|O<2>,1|S<2>}	110.4300	0.000	1	109.7610	0.679	19	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|S<2>,2|H<1>}	109.5636	0.934	13	109.7610	0.679	19	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|H<1>,1|O<2>,1|S<3>}	110.2750	0.000	2	109.7610	0.679	19	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|S<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){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|S<3>,2|H<1>}	110.0980	0.144	2	109.7610	0.679	19	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Se<2>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se){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|Se<2>,1|C<3>,2|H<1>}	107.6117	1.185	6	107.6117	1.405	6	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si){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|Si<4>,1|C<3>,2|H<1>}	110.2430	0.278	5	110.2430	0.078	5	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,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){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	110.0060	0.206	2	110.0060	0.043	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,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<3>,1|H<1>,1|N<3>,1|O<2>}	110.3950	0.161	2	110.4343	0.246	4	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,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<3>,1|N<3>,2|H<1>}	110.4735	0.841	2	110.4343	0.246	4	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]C[5a]){1|C<3>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,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){1|C<3>,1|N<3>,2|H<1>}	110.5880	0.262	2	110.5880	0.068	2	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,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>}	110.0500	0.000	1	110.0500	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a]){1|C<3>,1|S<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|O<2>,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]S){1|C<3>,1|O<2>,2|H<1>}	111.0030	0.000	1	111.0030	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<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>}	110.9337	0.168	3	110.9337	0.028	3	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]N[5])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]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,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]N[5])(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<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>}	110.8080	0.000	1	110.8080	0.000	1	109.7515	0.985	831	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(N[5a]C[5a])	N[5a](C[5a,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[6,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,5|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>}	109.7910	0.000	1	109.7910	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,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]F)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]){1|C<4>,2|C<3>,2|F<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|F<1>,3|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>}	110.1970	0.000	1	110.1970	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	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>}	109.8990	0.185	2	109.8990	0.034	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ru<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|Ru<6>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.5145	0.371	2	109.5145	0.138	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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]Al)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Al<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Al<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Al)(C[6a]C[6a]H){2|C<3>,2|H<1>}	110.8540	0.000	1	110.8540	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|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>}	110.3590	0.000	1	110.0265	0.221	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|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>}	109.6940	0.000	1	110.0265	0.221	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|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>}	110.2833	0.178	6	110.1821	0.198	54	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,4|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>}	110.1615	0.515	2	110.1821	0.198	54	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|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|C<4>,1|H<1>,4|C<3>}	110.5070	0.000	1	110.1821	0.198	54	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|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>,1|N<3>,4|C<3>}	110.2300	0.000	1	110.1821	0.198	54	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|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|N<2>,2|H<1>,3|C<3>}	110.1933	0.309	6	110.1821	0.198	54	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|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>}	110.1557	0.504	38	110.1821	0.198	54	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Cu<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){2|C<3>,2|H<1>}	105.9940	0.000	1	105.9940	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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]Zn)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Zn<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Zn<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Zn)(C[6a]C[6a]H){2|C<3>,2|H<1>}	105.3990	0.000	1	105.5645	0.055	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,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]Zn)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Zn<5>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|Zn<5>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Zn)(C[6a]C[6a]H){2|C<3>,2|H<1>}	105.7300	0.000	1	105.5645	0.055	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ag)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ag<2>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Ag<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ag)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	105.3940	0.000	1	105.3940	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Au)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Au<2>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Au<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Au)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	110.3620	0.000	1	110.3620	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,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>}	110.5520	0.000	1	110.3733	0.132	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,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<4>,1|H<1>,1|O<2>,3|C<3>}	109.8310	0.000	1	110.3733	0.132	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,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<4>,2|H<1>,3|C<3>}	110.2710	0.000	1	110.3733	0.132	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,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|H<1>,2|C<4>,3|C<3>}	110.6765	0.349	2	110.3733	0.132	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,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|N<2>,2|H<1>,3|C<3>}	110.2330	0.000	1	110.3733	0.132	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Co<5>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Co<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	106.4065	1.766	4	106.4065	3.118	4	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<4>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Cu<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	105.5215	0.302	2	105.7260	0.328	8	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<5>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Cu<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	105.7186	0.693	5	105.7260	0.328	8	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<5>,1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Cu<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	106.1720	0.000	1	105.7260	0.328	8	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Fe<5>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Fe<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	105.7613	0.409	3	105.6675	0.083	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Fe<6>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Fe<6>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	105.5737	0.120	3	105.6675	0.083	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,1|N<3>,2|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>}	111.0895	0.005	2	111.0895	0.000	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ni)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ni<4>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Ni<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ni)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	109.3550	0.134	2	108.0757	3.649	4	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ni)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ni<6>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Ni<6>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ni)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	108.2770	0.000	1	108.0757	3.649	4	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ni)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ni<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Ni<6>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ni)(C[6a]C[6a]H){2|C<3>,2|H<1>}	105.3160	0.000	1	108.0757	3.649	4	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Co<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|Co<6>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.8260	0.000	1	109.8260	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ru<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|Ru<6>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H){2|C<3>,2|H<1>}	107.0600	0.387	3	107.0600	0.150	3	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Al)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Al<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Al<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Al)(C[6a]C[6a]H){2|C<3>,2|H<1>}	110.0905	0.200	2	109.9767	0.059	3	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Al)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Al<5>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Al<5>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Al)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.7490	0.000	1	109.9767	0.059	3	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Co<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Co<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Co)(C[6a]C[6a]H){2|C<3>,2|H<1>}	110.1297	0.424	6	110.1297	0.180	6	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Cu<3>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.4900	0.000	1	108.9640	2.166	5	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Cu<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){2|C<3>,2|H<1>}	108.6387	1.984	3	108.9640	2.166	5	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<5>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Cu<5>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.4140	0.000	1	108.9640	2.166	5	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Fe<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Fe<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.6190	0.187	2	109.6190	0.035	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ir)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ir<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ir)(C[6a]C[6a]H){2|C<3>,2|H<1>}	110.0373	0.697	3	110.0373	0.486	3	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Os)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Os<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Os<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Os)(C[6a]C[6a]H){2|C<3>,2|H<1>}	110.9480	1.001	2	110.9480	1.003	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Re)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Re<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Re<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Re)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.2420	0.000	1	109.2420	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ru<6>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	111.2990	0.000	1	110.4150	0.330	5	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ru<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H){2|C<3>,2|H<1>}	110.1940	0.339	4	110.4150	0.330	5	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Zn)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Zn<5>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Zn<5>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Zn)(C[6a]C[6a]H){2|C<3>,2|H<1>}	109.3430	0.699	2	108.7357	1.351	3	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Zn)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Zn<6>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|Zn<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Zn)(C[6a]C[6a]H){2|C<3>,2|H<1>}	107.5210	0.000	1	108.7357	1.351	3	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl){1|C<4>,1|H<1>,2|C<3>}	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>}	109.8790	0.000	1	109.8790	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	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>}	110.5250	0.000	1	110.5250	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Au)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Au<2>,1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Au<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Au)(C[6a]C[6a]H){1|C<3>,3|H<1>}	105.8050	0.000	1	105.8050	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|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<3>,1|C<4>,1|O<2>,4|H<1>}	108.7180	0.000	1	109.2770	0.625	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|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<3>,2|S<2>,4|H<1>}	109.8360	0.000	1	109.2770	0.625	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,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|O<2>,2|H<1>,3|C<3>}	110.7690	0.000	1	110.4231	0.117	20	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,3|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>}	110.4049	0.341	19	110.4231	0.117	20	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]P[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|P<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|P<4>,2|C<3>}	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>}	110.2880	0.256	4	110.2880	0.065	4	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	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>}	110.6170	0.000	1	110.6170	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,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|N<3>,2|H<1>,3|C<3>}	110.9350	0.014	2	110.9350	0.000	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<4>,1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|Cu<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	106.0645	0.093	2	106.0645	0.009	2	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Fe<6>,1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|Fe<6>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	105.7500	0.000	1	105.7500	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cd)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cd<6>,1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|Cd<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cd)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	109.0340	0.000	1	109.0340	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ir)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ir<8>,1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|Ir<8>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ir)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	109.5050	0.000	1	109.5050	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ru<9>,1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|Ru<9>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Ru)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	109.7540	0.000	1	109.7540	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ru)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Ru<8>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ru){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|Ru<8>,1|N<3>,2|C<3>,2|H<1>}	110.7130	0.000	1	110.7130	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|Cu<4>,1|C<3>,1|S<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|Cu<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]Cu)(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>}	104.7270	0.000	1	104.7270	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|N<3>,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>,1|N<3>,4|C<3>}	110.9880	0.000	1	110.9880	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(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,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	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>}	110.1620	0.000	1	110.1620	0.000	1	109.3651	3.099	174	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){2|H<1>,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>}	109.2850	0.000	1	109.2850	0.000	1	110.8569	0.598	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]N)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<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>}	111.0146	0.308	5	111.0146	0.095	5	110.8569	0.598	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	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,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	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>}	111.6400	0.000	1	111.6400	0.000	1	110.8569	0.598	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a])	N[5a](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,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|B<6>,1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|B<6>,1|H<1>,2|C<3>}	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>}	110.3860	0.000	1	110.3860	0.000	1	110.3860	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]B)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]N[5a]){1|B<4>,2|C<3>,2|F<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]B){1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F){1|B<4>,2|F<1>,3|C<3>}	111.3490	0.311	2	111.3490	0.097	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	110.4730	0.000	1	111.6150	1.110	3	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.8230	0.000	1	111.6150	1.110	3	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.5490	0.000	1	111.6150	1.110	3	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	112.3910	0.000	1	112.3910	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.4663	0.357	6	111.7031	0.100	17	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.8323	0.210	11	111.7031	0.100	17	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,2|H<1>}	111.2730	0.000	1	111.2730	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	111.7230	0.000	1	111.7230	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]I)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|I<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]I)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.5310	0.000	1	111.5310	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.2600	0.000	1	111.2600	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[5]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,2|H<1>}	110.8935	0.317	2	110.8935	0.101	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	111.7950	0.000	1	111.7950	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|F<1>,1|H<1>,2|C<3>}	111.6470	0.000	1	111.9203	0.109	7	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	112.5220	0.000	1	111.9203	0.109	7	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.1060	0.000	1	111.9203	0.109	7	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.7918	0.196	4	111.9203	0.109	7	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.0769	0.207	10	111.9560	0.103	17	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.7245	0.390	6	111.9560	0.103	17	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.1360	0.000	1	111.9560	0.103	17	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	112.6610	0.000	1	112.4785	0.067	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.2960	0.000	1	112.4785	0.067	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|O<1>,2|C<3>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O){2|C<3>,2|H<1>}	112.1155	0.098	2	112.1155	0.010	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]P)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|P<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]P)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.9030	0.000	1	111.9030	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Se)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Se<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|Se<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Se)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,2|C<3>}	111.8810	0.000	1	111.8810	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	111.8260	0.000	1	111.8260	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<2>,1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	112.0650	0.000	1	111.8970	0.056	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<3>}	111.7290	0.000	1	111.8970	0.056	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Os)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Os<9>,1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Os){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|Os<9>,1|C<3>,2|H<1>}	110.7150	0.000	1	110.7150	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Ru<6>,1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|Ru<6>,1|C<3>,2|H<1>}	106.6820	0.000	1	106.6820	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<4>,1|O<1>,1|S<4>,2|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]S){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O){1|C<3>,1|S<4>,2|H<1>}	112.4260	0.000	1	112.4260	0.000	1	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]N[5a]){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	111.6335	0.080	2	111.6335	0.006	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.6995	0.138	2	111.6995	0.019	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(N[5a]N[5a]){1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|N<3>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a]){1|N<3>,1|O<1>,5|C<3>}	113.4210	0.351	2	113.4210	0.123	2	111.7621	0.628	72	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	110.8130	0.000	1	110.8130	0.000	1	110.8130	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H){1|C<4>,1|H<1>,4|C<3>}	114.9725	0.025	2	114.9725	0.001	2	114.9725	0.001	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C[5])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C[5])(N[5a]C[5a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|C<2>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}	114.1250	0.000	1	114.1250	0.000	1	114.1250	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	113.8170	0.000	1	113.8170	0.000	1	111.1490	14.236	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]H)(N[5a]C[5a]){1|Cl<1>,1|N<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]C[5a]H){1|C<3>,2|H<1>}	108.4810	0.000	1	108.4810	0.000	1	111.1490	14.236	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,5,6]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,5,6]N[5a]){1|H<1>,2|C<3>,4|C<4>}	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>}	112.8660	0.000	1	112.8660	0.000	1	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a]){1|S<2>,2|C<4>,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>}	112.4800	0.000	1	112.4800	0.000	1	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a]){1|C<4>,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]H){2|C<3>,2|C<4>}	112.5730	0.000	1	112.5730	0.000	1	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){1|N<2>,2|C<4>,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>}	112.5170	0.000	1	112.4375	0.025	4	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){2|C<4>,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>}	112.4110	0.181	3	112.4375	0.025	4	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|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>}	111.8120	0.000	1	111.8120	0.000	1	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]Br)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]Br){1|C<4>,1|H<1>,2|C<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>}	111.9310	0.000	1	111.9310	0.000	1	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C){2|C<3>,2|C<4>}	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>}	112.3140	0.000	1	112.2890	0.001	2	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|N<3>,2|C<4>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C){2|C<3>,2|C<4>}	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>}	112.2640	0.000	1	112.2890	0.001	2	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>,2|C<4>}	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>}	111.4658	0.646	13	111.9727	0.790	125	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>,2|C<4>}	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>}	112.0256	0.898	111	111.9727	0.790	125	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>,2|C<4>}	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>}	112.6870	0.000	1	111.9727	0.790	125	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|N<3>,2|H<1>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<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>}	112.4510	0.000	1	111.7953	0.379	70	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|N<3>,2|H<1>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<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>}	111.7858	0.615	69	111.7953	0.379	70	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]I)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,1|I<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]I){2|C<3>,2|C<4>}	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>}	112.6715	0.414	2	112.6715	0.171	2	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(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,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>,2|C<4>}	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>}	112.8850	0.000	1	113.2490	0.107	3	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(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,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,2|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>,2|C<4>}	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>}	113.4310	0.120	2	113.2490	0.107	3	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]Pd)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Pd<4>,1|C<4>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]Pd){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|Pd<4>,1|C<3>,2|C<4>}	112.1920	0.059	2	112.1920	0.004	2	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O)(N[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>,2|H<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>}	111.5595	0.357	2	111.5595	0.128	2	111.9574	0.634	215	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Co)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Co<6>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Co<6>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Co)(C[6a]N[6a]O){1|C<3>,1|H<1>,2|C<4>}	111.8130	0.000	1	111.8130	0.000	1	111.6230	0.177	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Mg)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Mg<6>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Mg<6>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Mg)(C[6a]N[6a]O){1|C<3>,1|H<1>,2|C<4>}	111.8890	0.000	1	111.8890	0.000	1	111.6230	0.177	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Pt)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Pt<4>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Pt<4>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Pt)(C[6a]N[6a]O){1|C<3>,1|H<1>,2|C<4>}	111.9080	0.233	2	111.9080	0.054	2	111.6230	0.177	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Zn)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Zn<4>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Zn<4>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Zn)(C[6a]N[6a]O){1|C<3>,1|H<1>,2|C<4>}	110.8330	0.000	1	111.2810	0.194	3	111.6230	0.177	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:N[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Zn)(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|Zn<5>,1|H<1>,1|N<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Zn<5>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]Zn)(C[6a]N[6a]O){1|C<3>,1|H<1>,2|C<4>}	111.5050	0.296	2	111.2810	0.194	3	111.6230	0.177	7	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])	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,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6]){1|H<1>,1|N<3>,1|S<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6]){1|C<4>,5|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>}	112.3080	0.000	1	112.3080	0.000	1	112.2870	0.001	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])	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,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a,6]C[6a])(N[5a]C[5a,6]){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6]){1|H<1>,5|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>}	112.2660	0.000	1	112.2660	0.000	1	112.2870	0.001	2	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-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])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|H<1>,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>}	108.0430	0.000	1	108.0430	0.000	1	108.0430	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	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,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|H<1>,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>}	110.7220	0.000	1	110.7220	0.000	1	110.7220	0.000	1	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]){2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	110.7280	0.000	1	110.7280	0.000	1	111.8577	0.355	6	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O){1|C<4>,2|C<3>}	111.6730	0.000	1	111.6730	0.000	1	111.8577	0.355	6	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]){3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	112.1947	0.129	3	112.1947	0.017	3	111.8577	0.355	6	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O){3|C<3>}	112.1610	0.000	1	112.1610	0.000	1	111.8577	0.355	6	110.3251	2.030	1535	111.2898	5.714	3939	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a,6]	3:2:1:	3:2:	3:4:3:	C[5,5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a](C[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5,5a,6]H)(N[5a]N[5,5a,6])	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(C[5a]N[5a]H)	C[5a](C[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]N[5a])(H){1|O<2>,3|C<4>}	N[5a](C[5a]C[5,5a,6]H)(N[5a]N[5,5a,6]){2|C<4>}	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|H<1>}	107.9630	0.000	1	107.9630	0.000	1	107.9630	0.000	1	107.9630	0.000	1	107.9630	0.000	1	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:1:	3:2:	3:3:4:	C[5,5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]C[5]HH)	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(H){2|C<4>,2|H<1>}	N[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a]){2|C<4>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]C[5]HH){1|C<4>,3|H<1>}	108.0580	0.000	1	108.0580	0.000	1	108.0580	0.000	1	108.0580	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:1:	3:3:	3:3:3:	C[5,5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]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](C[5,5a]C[5,6a]N[5,5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H){1|C<3>,1|C<4>}	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>}	109.0892	0.576	10	109.0892	0.332	10	109.0892	0.332	10	109.0892	0.332	10	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:1:	3:3:	3:4:3:	C[5,5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]C)	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(C[5a]N[5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(H){2|H<1>,3|C<4>}	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]C){2|C<4>}	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(C[5a]N[5a]H){1|H<1>,4|C<4>}	111.5950	0.000	1	111.5950	0.000	1	111.5950	0.000	1	111.5950	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:2:	3:3:	3:3:4:	C[5,5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NN)	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NN){1|N<4>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C){2|C<4>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH){1|C<4>,4|H<1>}	110.6480	0.000	1	110.6480	0.000	1	110.6480	0.000	1	110.6480	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:3:	3:2:	3:3:3:	C[5,5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]N[5a]C[5])(C[5a]N[5a]C)	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|C<3>}	N[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a]){1|C<3>,1|C<4>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]N[5a]C[5])(C[5a]N[5a]C){2|C<3>,3|H<1>}	107.6950	0.045	4	107.6950	0.002	4	107.6950	0.002	4	107.6950	0.002	4	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5,5a]N)2	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]N)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5,5a]N)2{2|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]N){2|N<3>}	112.4700	0.000	1	112.4700	0.000	1	112.4700	0.000	1	112.4700	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:3:	3:3:	3:3:4:	C[5,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C){2|C<4>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH){2|C<3>,2|H<1>}	111.3050	0.000	1	111.3050	0.000	1	110.6957	0.281	3	110.6957	0.281	3	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:3:	3:3:	3:3:4:	C[5,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C){2|C<4>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH){2|C<3>,2|H<1>}	110.3910	0.068	2	110.3910	0.005	2	110.6957	0.281	3	110.6957	0.281	3	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:4:	3:2:	3:3:3:	C[5,5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]C)(C[5]C[5]C)	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(CCHH){1|C<3>,2|C<4>}	N[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a]){1|C<3>,1|C<4>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]C)(C[5]C[5]C){4|H<1>}	107.7210	0.000	1	107.7210	0.000	1	107.7210	0.000	1	107.7210	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:4:	3:3:	3:4:3:	C[5,5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]C[6a]H)(C[5a]N[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3){1|H<1>,4|C<3>}	N[5a](N[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C){1|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]C[6a]H)(C[5a]N[5a]C){5|C<3>}	109.9510	0.000	1	109.9510	0.000	1	109.8095	0.040	2	109.8095	0.040	2	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:4:	3:3:	3:4:3:	C[5,5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)	C[5,5a](C[5,5a]N[5a]O[5])(C[5]C[5,5]CC)(C[5a]N[5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3){1|O<2>,2|C<3>,2|C<4>}	N[5a](N[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5,5a](C[5,5a]N[5a]O[5])(C[5]C[5,5]CC)(C[5a]N[5a]C){3|C<3>}	109.6680	0.000	1	109.6680	0.000	1	109.8095	0.040	2	109.8095	0.040	2	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:2:4:	3:3:	4:3:3:	C[5,5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]C)	C[5,5a](C[5,6]C[5,6]C[6]C)(C[5,5a]N[5a]C[5])(C[5a]N[5a]C)	C[5a](C[5,5a]C[5,5a]C[5,6])(N[5a]N[5a])(CH3){1|C<3>,4|C<4>}	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]C){2|C<4>}	C[5,5a](C[5,6]C[5,6]C[6]C)(C[5,5a]N[5a]C[5])(C[5a]N[5a]C){1|C<3>,2|C<4>,5|H<1>}	110.4020	0.000	1	110.4020	0.000	1	110.4020	0.000	1	110.4020	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:3:2:	3:2:	3:3:3:	C[5,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5,5a]C[6a])(N[5a]N[5,5a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]N[5a]C[5])(C[5a]C[6a]N[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(N[5a]N[5,5a]){1|C<4>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]N[5a]C[5])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,5|C<3>}	107.4900	0.086	3	107.4900	0.007	3	107.4900	0.007	3	107.4900	0.007	3	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:3:2:	3:2:	3:3:4:	C[5,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:P[5]-4:	C[5a](C[5,5a]N[5,5a]P[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5,5a]C[6a])(N[5a]N[5,5a])	C[5,5a](N[5,5a]N[5a]B[5])(C[5a]C[6a]N[5a])(P[5]C[6a]2N[5])	C[5a](C[5,5a]N[5,5a]P[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(N[5a]N[5,5a]){1|B<4>,1|P<4>,2|C<3>}	C[5,5a](N[5,5a]N[5a]B[5])(C[5a]C[6a]N[5a])(P[5]C[6a]2N[5]){1|H<1>,8|C<3>}	106.3740	0.000	1	106.3740	0.000	1	106.3740	0.000	1	106.3740	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:2:	C[5,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:S[5]-2:	C[5a](C[5,5a]N[5,5a]S[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C[6a])	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5])	C[5a](C[5,5a]N[5,5a]S[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C[6a]){1|S<2>,5|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>}	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5,5a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C[6a])	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](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C[6a]){1|C<4>,5|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>}	109.0270	0.274	2	109.0270	0.075	2	109.0270	0.075	2	109.0270	0.075	2	109.0547	1.945	32	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:1:	3:2:	3:3:3:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]H)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<3>,1|N<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>}	115.9690	0.000	1	115.9690	0.000	1	115.9690	0.000	1	115.9690	0.000	1	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:1:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(C[5a]N[5a]H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H){1|N<3>,3|C<3>}	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(C[5a]N[5a]H){1|C<4>,3|C<3>}	111.3610	0.000	1	111.3610	0.000	1	111.3610	0.000	1	111.3610	0.000	1	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:2:	3:3:3:	C[5a,5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC)	N[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(C[5a]N[5a]C)	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC){3|C<3>}	N[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a]){2|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>}	107.7740	0.366	2	107.7740	0.134	2	107.7740	0.134	2	107.7740	0.134	2	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:2:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C){1|N<2>,1|N<3>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>,1|O<1>}	111.9900	0.109	2	111.9900	0.012	2	111.9900	0.012	2	111.9900	0.012	2	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO)	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]C){4|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N[5a])(C[5a]N[5a]C){1|Ni<4>,1|N<3>,3|C<3>}	110.8360	0.358	2	110.8360	0.128	2	110.8360	0.128	2	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])	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](C[5a,5a]N[5a,5a,6]C[5a,6a])(N[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a]){1|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[6a]N[5a]){1|H<1>,6|C<3>}	111.4780	0.000	1	111.4780	0.000	1	111.4780	0.000	1	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(N[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a]){1|H<1>,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>}	110.7505	0.128	2	110.7505	0.016	2	110.7505	0.016	2	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]C)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|C<4>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]C){1|C<4>,1|N<3>}	111.5775	0.040	2	111.5775	0.002	2	111.4232	0.059	8	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]H){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]H){1|H<1>,1|N<3>}	111.4116	0.274	5	111.4116	0.075	5	111.4232	0.059	8	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]N)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]N)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]N){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]N){2|N<3>}	111.1730	0.000	1	111.1730	0.000	1	111.4232	0.059	8	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]N)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C[5])(C[5a]N[5a]N)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]N){1|C<3>,1|N<3>,2|N<2>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C[5])(C[5a]N[5a]N){1|C<3>,1|N<3>,2|N<2>}	111.3080	0.226	3	111.3080	0.051	3	111.5810	0.332	4	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:3:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]N)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]N){1|C<3>,1|N<3>,2|N<2>}	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>}	112.4000	0.000	1	112.4000	0.000	1	111.5810	0.332	4	111.3154	0.191	17	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:4:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3){1|C<2>,1|C<4>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]C){1|C<3>,1|N<2>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C){1|C<4>}	109.0750	0.000	1	109.3388	0.066	4	109.3388	0.066	4	109.6062	0.407	5	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:4:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]C){1|C<3>,1|N<2>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C){1|C<4>}	109.4267	0.230	3	109.3388	0.066	4	109.3388	0.066	4	109.6062	0.407	5	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:2:4:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]C)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]C[5a]2)(C[5a]N[5a]C)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]C){1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]C[5a]2)(C[5a]N[5a]C){1|H<1>,4|C<3>}	110.6760	0.000	1	110.6760	0.000	1	110.6760	0.000	1	109.6062	0.407	5	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a])	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]N[5a]C)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]){2|C<3>,2|N<3>}	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]N[5a]C){3|C<3>}	106.4568	0.285	11	106.4568	0.081	11	106.4568	0.081	11	106.5206	0.116	13	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[5a,5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a])	C[5a,5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]){2|C<3>,2|N<3>}	C[5a,5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[5a,5a]N[5a]2){5|C<3>}	106.4920	0.000	1	106.4920	0.000	1	106.4920	0.000	1	106.5206	0.116	13	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]N[5a,5a])	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a,6a]N)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]N[5a,5a]){4|C<3>}	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>}	107.2510	0.000	1	107.2510	0.000	1	107.2510	0.000	1	106.5206	0.116	13	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(CC[6a]C[5])(N[5a]C[5a])	N[5a](C[5a]C[5a,5a]C)2	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C[5a](C[5a,5a]C[5a,5a]N[5a])(CC[6a]C[5])(N[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,5a]C)2{2|N<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>}	108.0650	0.973	2	108.0650	0.947	2	108.0650	0.947	2	109.6552	2.595	5	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a,5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C[6a]){1|N<3>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2){2|H<1>,5|C<3>}	111.1080	0.280	2	111.1080	0.078	2	111.1080	0.078	2	109.6552	2.595	5	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(C[5a]N[5a]H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C){1|N<3>,3|C<3>}	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(C[5a]N[5a]H){1|C<4>,3|C<3>}	109.9300	0.000	1	109.9300	0.000	1	109.9300	0.000	1	109.6552	2.595	5	109.5716	5.592	46	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]N[5a]H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	109.5740	0.000	1	109.5740	0.000	1	109.5740	0.000	1	108.9445	0.793	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|S<4>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){1|C<3>,1|N<3>}	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C){2|C<3>,2|O<1>}	108.3150	0.000	1	108.3150	0.000	1	108.3150	0.000	1	108.9445	0.793	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	C[5a,6](N[5a,6]C[5,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){2|C<4>}	C[5a,6](N[5a,6]C[5,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH){1|O<2>,2|C<4>}	108.6810	0.000	1	108.6810	0.000	1	108.8805	0.542	4	108.8805	0.542	4	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){2|C<4>}	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH){1|C<4>,1|H<1>,1|O<2>}	109.2200	0.000	1	109.2200	0.000	1	108.8805	0.542	4	108.8805	0.542	4	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]O[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]O[6]HH){1|C<4>,2|H<1>}	108.8105	1.208	2	108.8105	1.460	2	108.8805	0.542	4	108.8805	0.542	4	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H){1|N<2>,1|N<3>,2|C<3>}	109.2820	0.536	2	109.2820	0.287	2	109.2820	0.287	2	111.6592	3.795	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6]){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	111.8720	0.000	1	112.8478	0.579	4	112.8478	0.579	4	111.6592	3.795	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:2:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6]){2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){5|C<4>}	113.1730	0.483	3	112.8478	0.579	4	112.8478	0.579	4	111.6592	3.795	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,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)	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]H){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>}	110.5500	0.000	1	110.5500	0.000	1	110.5500	0.000	1	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[6,6]-3:N[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)	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](C[5a,6]N[5a,6]C[6,6])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C){2|C<3>}	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>}	111.2690	0.000	1	111.2690	0.000	1	111.2690	0.000	1	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|C<3>,1|C<4>}	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>}	111.1180	0.000	1	111.1180	0.000	1	111.1180	0.000	1	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]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](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|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>}	110.7410	0.000	1	110.7410	0.000	1	110.7410	0.000	1	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|S<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<3>,1|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S){1|C<3>,1|C<4>,1|H<1>}	110.7280	0.000	1	111.2255	0.495	2	110.8447	0.683	3	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|S<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<3>,1|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S){1|C<3>,2|C<4>}	111.7230	0.000	1	111.2255	0.495	2	110.8447	0.683	3	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<2>,1|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|C<3>,2|H<1>}	110.0830	0.000	1	110.0830	0.000	1	110.8447	0.683	3	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]H){1|C<4>,2|H<1>,3|C<3>}	111.9285	0.603	2	111.9285	0.364	2	111.9285	0.364	2	111.1188	0.469	9	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|C<3>,1|C<4>}	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>}	110.4320	0.000	1	110.6667	0.067	3	110.6667	0.067	3	110.6667	0.067	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|C<4>}	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>}	110.7840	0.226	2	110.6667	0.067	3	110.6667	0.067	3	110.6667	0.067	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H){2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){3|C<4>,3|H<1>}	111.4650	0.965	14	111.4650	0.931	14	111.4650	0.931	14	111.9976	1.130	22	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a,6,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H)	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(C[6]C[6,6a]HP)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6,6]C[6])(N[5a]N[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|P<4>}	N[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H){1|N<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(C[6]C[6,6a]HP)(C[5a]N[5a]H){1|C<4>,3|C<3>}	112.8405	0.084	2	112.8405	0.007	2	112.8405	0.007	2	111.9976	1.130	22	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H){2|C<3>,3|C<4>}	113.1330	0.000	1	113.1330	0.000	1	112.9595	0.135	6	111.9976	1.130	22	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,1|H<1>,3|C<4>}	112.6490	0.236	2	112.7850	0.082	4	112.9595	0.135	6	111.9976	1.130	22	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,2|C<4>,2|H<1>}	112.9210	0.342	2	112.7850	0.082	4	112.9595	0.135	6	111.9976	1.130	22	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6a]HH)(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|N<3>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6a]HH)(C[5a]N[5a]H){1|H<1>,3|C<3>}	113.4840	0.000	1	113.4840	0.000	1	112.9595	0.135	6	111.9976	1.130	22	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5,6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5,6,6]C[5a,6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	C[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5a,6]C[5,6,6]N[5a])(C[5a]N[5a]H)	C[5a](C[5a,6]C[5,6,6]C[5a,6])(N[5a]N[5a])(H){1|H<1>,4|C<4>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C){2|C<4>}	C[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5a,6]C[5,6,6]N[5a])(C[5a]N[5a]H){1|C<3>,3|H<1>,5|C<4>}	112.3940	0.000	1	112.3940	0.000	1	112.3940	0.000	1	112.0455	0.243	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:1:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|S<2>,2|N<3>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<4>,1|N<2>}	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H){1|N<2>,2|C<4>,3|C<3>}	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1	112.0455	0.243	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:2:	3:3:3:	C[5a,6]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC){1|C<3>,1|C<4>,1|O<1>}	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6]){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	112.3150	0.000	1	112.4965	0.066	2	112.4965	0.066	2	112.4965	0.066	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:2:	3:3:3:	C[5a,6]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC){1|C<3>,1|C<4>,1|O<1>}	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6]){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O){1|C<3>,1|C<4>,1|H<1>,1|N<4>}	112.6780	0.000	1	112.4965	0.066	2	112.4965	0.066	2	112.4965	0.066	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]N[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC){1|C<4>,1|N<4>,2|H<1>}	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6]){2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]N[6]HH){1|C<4>,4|H<1>}	112.8250	0.000	1	112.8250	0.000	1	112.9190	0.068	4	112.9190	0.068	4	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:2:	3:3:4:	C[5a,6]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OH)	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OH){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]O)(O[5a]C[5a,6]){2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|N<4>,4|H<1>}	112.9503	0.310	3	112.9503	0.096	3	112.9190	0.068	4	112.9190	0.068	4	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,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>}	109.9610	0.000	1	109.9738	0.021	6	109.9738	0.021	6	110.6419	0.607	11	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,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>}	109.9764	0.164	5	109.9738	0.021	6	109.9738	0.021	6	110.6419	0.607	11	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC)	N[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]S)(C[6]O[6]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]C){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]S)(C[6]O[6]O){1|C<3>,1|C<4>,2|H<1>}	111.3090	0.017	2	111.3090	0.000	2	111.3090	0.000	2	110.6419	0.607	11	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:S-2:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]S)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]S)(C[6]O[6]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]S){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]S)(C[6]O[6]O){1|C<3>,1|C<4>,2|H<1>}	111.4430	0.000	1	111.4430	0.000	1	111.5333	0.006	3	110.6419	0.607	11	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:S-2:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]S)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]S)(C[6]N[6]N)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC){1|C<3>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]S){1|N<2>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]S)(C[6]N[6]N){3|C<3>}	111.5785	0.026	2	111.5785	0.001	2	111.5333	0.006	3	110.6419	0.607	11	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:2:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(OH){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H){2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O){1|C<4>,3|C<3>,4|H<1>}	110.8005	1.682	2	110.8005	2.830	2	110.8005	2.830	2	110.8005	2.830	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:2:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:S[6]-2:	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]N[6])(C[5a]N[5a]C)(S[6]C[6])	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6]){1|N<3>,1|S<2>}	C[5a,6](N[5a,6]N[5a]N[6])(C[5a]N[5a]C)(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	108.9342	0.233	5	108.9342	0.054	5	108.9342	0.054	5	108.9342	0.054	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){3|C<4>}	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6]){1|C<4>,1|N<3>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C){1|C<4>,4|H<1>}	107.1980	0.000	1	107.1980	0.000	1	107.3710	0.060	2	109.9683	20.268	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){1|H<1>,2|C<4>}	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6]){1|C<4>,1|N<3>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,4|H<1>}	107.5440	0.000	1	107.5440	0.000	1	107.3710	0.060	2	109.9683	20.268	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:2:	3:3:3:	C[5a,6]-3:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H)	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6])	C[5a,6](N[5a,6]S[5a]C[6])(C[5a]N[5a]N)(C[6]C[6]H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6]){2|C<3>}	C[5a,6](N[5a,6]S[5a]C[6])(C[5a]N[5a]N)(C[6]C[6]H){1|C<3>,2|H<1>}	115.1630	0.000	1	115.1630	0.000	1	115.1630	0.000	1	109.9683	20.268	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:2:	4:3:3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])	C[5a,6](C[5,6]C[5,6]O[5]H)(N[5a,6]N[5a]C[6])(C[5a]N[5a]C)	C[5a](C[5a,6]N[5a,6]C[5,6])(N[5a]N[5a])(COO){1|H<1>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6]){2|C<4>}	C[5a,6](C[5,6]C[5,6]O[5]H)(N[5a,6]N[5a]C[6])(C[5a]N[5a]C){1|O<2>,2|C<4>,3|H<1>}	108.6210	0.000	1	108.6210	0.000	1	108.6210	0.000	1	108.6210	0.000	1	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6])	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|H<1>,2|C<4>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,1|N<2>}	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>}	109.7080	0.225	4	109.7080	0.051	4	109.7080	0.051	4	109.7886	0.071	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:S[6]-2:	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(S[6]C[6])	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<3>,1|S<2>}	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>}	110.1110	0.000	1	110.1110	0.000	1	110.1110	0.000	1	109.7886	0.071	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,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>}	109.6750	0.344	2	109.3891	0.103	18	109.3881	0.097	19	109.6611	0.963	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,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>}	109.3534	0.310	16	109.3891	0.103	18	109.3881	0.097	19	109.6611	0.963	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|D<1>,1|H<1>,2|C<4>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,1|N<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>}	109.3690	0.000	1	109.3690	0.000	1	109.3881	0.097	19	109.6611	0.963	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(C[6]C[6]H)	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(C[6a]C[6a]2){3|H<1>,5|C<3>}	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a]){6|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>}	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	109.6611	0.963	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a,6]N)(C[5a]N[5a,6]C)	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](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a,6]N)(C[5a]N[5a,6]C){1|C<3>,1|C<4>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]N){2|C<3>,2|C<4>,3|H<1>}	113.4060	0.000	1	113.4060	0.000	1	113.4060	0.000	1	109.6611	0.963	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]N[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|N<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C){2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]N[6]HH){1|C<3>,2|C<4>,2|H<1>}	111.8210	0.000	1	111.8210	0.000	1	111.7275	0.017	2	111.5903	0.034	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH){1|C<4>,1|O<1>,3|H<1>}	111.6340	0.000	1	111.6340	0.000	1	111.7275	0.017	2	111.5903	0.034	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO){1|C<4>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	111.4430	0.000	1	111.4430	0.000	1	111.5897	0.020	3	111.5903	0.034	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]S[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|S<2>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]S[6]HH){3|C<3>}	111.6630	0.089	2	111.6630	0.008	2	111.5897	0.020	3	111.5903	0.034	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a,6]C[6])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C[6])(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(C[6]C[6]2){1|C<4>,3|C<3>,5|H<1>}	N[5a](C[5a]C[5a,6]C[6])(N[5a]C[5a,6]H){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C[6])(C[6]C[6]HH){3|H<1>,4|C<3>}	111.3180	0.000	1	111.3180	0.000	1	111.3180	0.000	1	111.5903	0.034	6	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:3:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	112.4385	0.168	2	112.4385	0.028	2	112.4385	0.028	2	112.4385	0.028	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:2:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]O[5a]N[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]O[5a])(CH3){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6]){1|C<4>,1|N<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]O[5a]N[6])(C[5a]N[5a]C){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	111.8795	0.076	2	111.8795	0.006	2	111.8795	0.006	2	111.8795	0.006	2	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:S[6]-2:	C[5a](C[5a,6]C[5a,6]S[6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(S[6]S[6])	C[5a](C[5a,6]C[5a,6]S[6])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C){1|N<2>,1|S<2>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(S[6]S[6]){1|C<3>,1|C<4>}	109.9640	0.000	1	109.9640	0.000	1	109.9640	0.000	1	109.9640	0.000	1	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]N[5a]C)(C[6]C[6]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<3>,1|O<1>,2|C<4>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]N[5a]C)(C[6]C[6]O){1|C<4>,1|H<1>,3|C<3>}	110.1800	0.000	1	110.1800	0.000	1	110.1800	0.000	1	110.5926	0.091	7	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[5,6]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|N<3>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[5,6]O){1|H<1>,2|C<3>,2|C<4>}	110.3390	0.000	1	110.3390	0.000	1	110.5093	0.023	3	110.5926	0.091	7	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<3>,1|O<1>,2|C<4>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<4>,3|H<1>}	110.5945	0.054	2	110.5945	0.003	2	110.5093	0.023	3	110.5926	0.091	7	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|N<3>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(N[6]C[6]H){1|C<3>,1|C<4>,1|O<1>}	110.5980	0.000	1	110.5980	0.000	1	110.5980	0.000	1	110.5926	0.091	7	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CC3){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|N<3>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	110.9210	0.307	2	110.9210	0.094	2	110.9210	0.094	2	110.5926	0.091	7	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]N[6]CC)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<3>,1|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>}	109.8700	0.000	1	109.8700	0.000	1	109.8700	0.000	1	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CF3){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<2>,3|H<1>}	112.5920	0.000	1	112.5920	0.000	1	111.3545	3.063	2	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]N[6]CS)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|S<2>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C){1|C<4>,1|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]N[6]CS){1|C<4>,2|C<3>}	110.1170	0.000	1	110.1170	0.000	1	111.3545	3.063	2	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]O[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]O[6]HH){1|C<3>,2|C<4>}	110.8647	0.105	7	110.8647	0.011	7	110.9545	0.052	11	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCHH)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(C[6]C[6]CC)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCHH){1|C<4>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(C[6]C[6]CC){1|C<2>,2|C<3>}	111.0350	0.000	1	111.0350	0.000	1	110.9545	0.052	11	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]HH){2|H<1>,3|C<3>}	110.7200	0.000	1	110.7200	0.000	1	110.9545	0.052	11	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[6]HH){2|C<3>,2|H<1>}	111.4770	0.000	1	111.4770	0.000	1	110.9545	0.052	11	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(C[6]C[6]CH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(C[6]C[6]CH){1|H<1>,2|C<3>}	111.2140	0.000	1	111.2140	0.000	1	110.9545	0.052	11	110.9341	0.391	14	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6,6]C[6,6]2H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6,6]C[6,6]2H)(C[5a]N[5a]C){1|H<1>,2|C<3>,3|C<4>}	111.9110	0.000	1	111.9110	0.000	1	111.9110	0.000	1	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]HH)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]HH)(C[5a]N[5a]C){2|C<4>,3|C<3>}	111.3190	0.000	1	111.3190	0.000	1	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C){1|C<4>,1|H<1>,3|C<3>}	111.1780	0.000	1	111.4088	0.085	5	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C){2|C<4>,3|C<3>}	111.4665	0.301	4	111.4088	0.085	5	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<2>,2|H<1>,4|C<3>}	110.8885	0.278	2	111.5679	0.676	7	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|N<3>,2|H<1>,4|C<3>}	111.6950	0.000	1	111.5679	0.676	7	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){3|H<1>,4|C<3>}	111.8757	0.941	4	111.5679	0.676	7	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6,6a]CH)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6,6a]CH)(C[5a]N[5a]C){3|C<3>}	111.8140	0.000	1	111.8140	0.000	1	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	111.9120	0.000	1	111.6318	0.149	11	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	111.2990	0.000	1	111.6318	0.149	11	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|H<1>,5|C<3>}	111.4937	0.174	3	111.6318	0.149	11	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<2>,4|C<3>}	111.2010	0.000	1	111.6318	0.149	11	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){5|C<3>}	111.8114	0.456	5	111.6318	0.149	11	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]O)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>,2|O<2>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]O)(C[5a]N[5a]C){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	111.7420	0.000	1	111.7420	0.000	1	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	3:4:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[6,6]N[5a])(C[6]N[6,6]HH)(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<3>,2|H<1>,2|N<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[6,6]N[5a])(C[6]N[6,6]HH)(C[5a]N[5a]C){2|C<3>,2|C<4>}	111.7302	0.268	4	111.7302	0.072	4	111.5922	0.224	30	111.6025	0.220	31	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)	C[5a,6](C[5,6]C[5,6]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H){1|C<4>,1|O<2>}	C[5a,6](C[5,6]C[5,6]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|H<1>,1|N<3>,1|O<1>,2|C<2>,2|C<3>}	109.6540	0.000	1	109.6540	0.000	1	105.0990	41.496	2	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H){1|C<4>,1|O<2>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	100.5440	0.000	1	100.5440	0.000	1	105.0990	41.496	2	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C){1|C<4>,1|N<3>}	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	111.5340	0.000	1	111.5340	0.000	1	111.5340	0.000	1	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3){1|O<2>,4|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,1|N<3>,1|O<1>,4|C<3>}	111.6695	0.477	4	111.6695	0.228	4	111.6337	0.223	6	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3){1|O<2>,4|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|N<3>,1|O<1>,5|C<3>}	111.5620	0.645	2	111.5620	0.416	2	111.6337	0.223	6	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6]C[6,6a]C[3x6]C)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|O<2>,2|C<3>,2|C<4>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[3x6]C)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|H<1>,2|C<4>,3|C<3>}	112.3050	0.000	1	112.3050	0.000	1	111.9520	0.067	10	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6]C[6,6a]C[6,6]C)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|O<2>,2|C<3>,2|C<4>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]C)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|H<1>,2|C<4>,3|C<3>}	112.1615	0.118	2	112.1615	0.014	2	111.9520	0.067	10	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,1|C<4>,4|C<3>}	111.7880	0.000	1	111.8030	0.046	6	111.9520	0.067	10	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,2|C<4>,3|C<3>}	111.9650	0.057	2	111.8030	0.046	6	111.9520	0.067	10	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){2|C<4>,4|C<3>}	111.7000	0.265	3	111.8030	0.046	6	111.9520	0.067	10	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]S[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|S<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]S[6])(C[5a]N[5a]C){1|H<1>,2|C<4>,3|C<3>}	112.0740	0.000	1	112.0740	0.000	1	111.9520	0.067	10	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:2:4:	3:3:	4:3:3:	C[5a,6]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[5a,6](C[6]C[6,6a]C[6a]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6]C[6,6a]C[6a]H)(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){5|C<3>}	111.6070	0.351	2	111.6070	0.123	2	111.6070	0.123	2	111.1556	6.248	21	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	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](C[5a,6]C[6,6a]N[5a,6])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){4|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>}	108.7400	0.000	1	108.7400	0.000	1	108.7400	0.000	1	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]O[6]N)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){4|C<3>}	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]O[6]N){4|C<3>}	107.4770	0.000	1	107.4770	0.000	1	107.2005	0.153	2	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]O)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){1|C<4>,3|C<3>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	106.9240	0.000	1	106.9240	0.000	1	107.2005	0.153	2	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a](C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C)	C[5a](C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){1|N<3>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C){2|O<1>,4|C<3>}	107.0670	0.000	1	107.0670	0.000	1	107.0670	0.000	1	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]C[5a,6]2)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a]){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	110.4220	0.000	1	110.4220	0.000	1	110.4220	0.000	1	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	109.0673	0.099	4	109.8951	1.141	8	109.8951	1.141	8	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O){1|C<4>,3|C<3>,3|H<1>}	109.3800	0.000	1	109.8951	1.141	8	109.8951	1.141	8	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]O){1|H<1>,2|O<2>,3|C<3>}	111.1707	0.190	3	109.8951	1.141	8	109.8951	1.141	8	109.2147	2.188	13	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]C[6a]N[5a])(C[6]O[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]C[6a]N[5a])(C[6]O[6]HH){1|H<1>,2|C<3>,2|C<4>}	107.7610	0.000	1	107.7610	0.000	1	107.8158	0.151	8	107.8158	0.151	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]HO)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]HO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	107.4060	0.007	2	107.4060	0.000	2	107.8158	0.151	8	107.8158	0.151	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	107.4950	0.000	1	107.4950	0.000	1	107.8158	0.151	8	107.8158	0.151	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]CH)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]CH){1|C<4>,1|H<1>,3|C<3>}	107.9850	0.091	2	107.9850	0.008	2	107.8158	0.151	8	107.8158	0.151	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]HH){1|C<4>,1|H<1>,3|C<3>}	107.9410	0.000	1	108.2440	0.184	2	107.8158	0.151	8	107.8158	0.151	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]HH)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]O[6]HH){1|C<4>,1|H<1>,3|C<3>}	108.5470	0.000	1	108.2440	0.184	2	107.8158	0.151	8	107.8158	0.151	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	4:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])	C[5a,6](C[6,6]C[6,6]C[6]O)(N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6]){2|C<3>,2|C<4>}	C[5a,6](C[6,6]C[6,6]C[6]O)(N[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a]){3|C<3>,3|C<4>,4|H<1>}	108.0840	0.451	3	108.0840	0.203	3	108.0840	0.203	3	109.7908	5.571	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	4:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]O[5a]N[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[6a]C[6a]2)(N[5a]O[5a]){1|N<3>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6]){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]O[5a]N[6])(C[5a]C[6a]N[5a]){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	112.2270	0.000	1	112.2270	0.000	1	112.2270	0.000	1	109.7908	5.571	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:2:	4:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])	C[5a,6](C[6,6]C[6,6a]C[6,6]C)(C[5a,6]O[5a]O[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]O[5a]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6]){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]C)(C[5a,6]O[5a]O[6])(C[5a]C[6a]N[5a]){1|H<1>,2|C<4>,4|C<3>}	112.4750	0.000	1	112.4750	0.000	1	112.4750	0.000	1	109.7908	5.571	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:S[6]-2:	C[5a](C[5a,6]N[5a,6]S[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])(S[6]C[6])	C[5a](C[5a,6]N[5a,6]S[6])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a]){1|S<2>,5|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>}	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a,6]-3:N[5,6]-3:C[5a]-3:	C[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]N[5a]O[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]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](C[5a,6]N[5a,6]N[5,6])(C[5a]N[5a]O[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]H){1|C<3>,1|N<2>,1|N<3>,1|O<2>}	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>}	109.2705	0.192	2	109.2705	0.037	2	109.2705	0.037	2	109.4416	0.208	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)	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](C[5a,6]C[5a,6]N[5a,6])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C){1|C<4>,3|C<3>}	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>}	109.5170	0.000	1	109.5170	0.000	1	109.5170	0.000	1	109.4416	0.208	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]N)	C[5a,6](N[5a,6]C[5a]N[6])(C[5a]C[6a]N[5a])(C[6]C[6]C)	C[5a](C[5a,6]N[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]N){1|N<3>,3|C<3>}	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>}	110.1640	0.000	1	110.1640	0.000	1	110.1640	0.000	1	109.4416	0.208	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]N[6]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H){4|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,4|C<3>}	108.9860	0.000	1	108.9860	0.000	1	108.9860	0.000	1	109.4416	0.208	5	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	110.8410	0.000	1	110.6090	0.108	2	110.9981	0.158	8	110.9981	0.158	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){2|C<4>,2|H<1>,3|C<3>}	110.3770	0.000	1	110.6090	0.108	2	110.9981	0.158	8	110.9981	0.158	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a])(C[6]C[5a]C[6]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a])(C[6]C[5a]C[6]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	110.8690	0.000	1	110.8690	0.000	1	110.9981	0.158	8	110.9981	0.158	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,3|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	111.7490	0.000	1	111.7490	0.000	1	110.9981	0.158	8	110.9981	0.158	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]C[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,3|C<3>,5|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]C[6]HH){3|H<1>,4|C<3>}	111.0970	0.000	1	111.0970	0.000	1	110.9981	0.158	8	110.9981	0.158	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)	C[5a,6](C[5a,6]N[6,6]N[5a])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[6,6]N[5a])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H){1|C<4>,3|H<1>,5|C<3>}	111.1500	0.016	2	111.1500	0.000	2	110.9981	0.158	8	110.9981	0.158	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]S)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]O[6]HH)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,1|S<4>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]S){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(C[6]O[6]HH){1|S<4>,4|C<3>}	110.7520	0.000	1	110.7520	0.000	1	110.9981	0.158	8	110.9981	0.158	8	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	3:4:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5,6]C[5]2C[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,7|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a]){1|C<4>,5|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5,6]C[5]2C[6])(C[5a]C[6a]N[5a]){3|O<1>,7|C<3>}	111.1580	0.000	1	111.1580	0.000	1	111.1580	0.000	1	111.1580	0.000	1	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	4:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])	C[5a,6](C[6,6]C[6,6]C[6]H)(C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[5a,6](C[6,6]C[6,6]C[6]H)(C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a]){1|C<4>,2|H<1>,5|C<3>}	112.1760	0.000	1	112.1760	0.000	1	111.5680	0.454	3	111.5680	0.454	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	4:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a]){1|C<2>,2|C<4>,5|C<3>}	110.8430	0.000	1	111.2640	0.354	2	111.5680	0.454	3	111.5680	0.454	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6]	3:3:2:	3:3:	4:3:3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a]O[6])(C[5a]C[6a]N[5a]){2|C<4>,6|C<3>}	111.6850	0.000	1	111.2640	0.354	2	111.5680	0.454	3	111.5680	0.454	3	110.7182	2.647	230	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<2>,3|C<3>}	109.0540	0.000	1	109.4727	0.169	3	109.4727	0.169	3	109.1104	0.228	15	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	109.6820	0.276	2	109.4727	0.169	3	109.4727	0.169	3	109.1104	0.228	15	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>}	108.8800	0.348	7	108.8800	0.121	7	109.0198	0.215	12	109.1104	0.228	15	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|I<1>}	109.2310	0.000	1	109.2156	0.327	5	109.0198	0.215	12	109.1104	0.228	15	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|P<3>}	109.7405	0.187	2	109.2156	0.327	5	109.0198	0.215	12	109.1104	0.228	15	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>}	108.6830	0.390	2	109.2156	0.327	5	109.0198	0.215	12	109.1104	0.228	15	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	110.7770	0.000	1	110.7770	0.000	1	110.7770	0.000	1	110.7770	0.000	1	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(Br)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]Br)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(Br){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]Br){4|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>}	111.1870	0.000	1	111.1870	0.000	1	111.1870	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	113.0030	0.000	1	112.9528	0.948	6	112.9528	0.948	6	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	112.5487	1.334	3	112.9528	0.948	6	112.9528	0.948	6	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){2|C<3>,2|H<1>}	113.5340	0.119	2	112.9528	0.948	6	112.9528	0.948	6	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Br-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]N){1|C<3>,1|C<4>}	112.7560	0.140	2	112.7560	0.020	2	113.0377	0.248	3	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Br-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	113.6010	0.000	1	113.6010	0.000	1	113.0377	0.248	3	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a,6a]Cl)(C[5a]N[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(Cl){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]Cl)(C[5a]N[5a,6a]C){2|C<3>}	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>}	112.1085	0.457	2	112.1085	0.209	2	112.1085	0.209	2	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	113.0744	0.255	5	113.2050	0.222	10	113.0656	0.240	13	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	113.0453	0.064	3	113.2050	0.222	10	113.0656	0.240	13	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	113.0910	0.000	1	113.2050	0.222	10	113.0656	0.240	13	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H){2|C<3>,2|H<1>}	114.4510	0.000	1	113.2050	0.222	10	113.0656	0.240	13	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	112.5245	0.083	2	112.5245	0.007	2	113.0656	0.240	13	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Cl){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	112.7540	0.000	1	112.7540	0.000	1	113.0656	0.240	13	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,5a,6a]C[6a])(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a,6a]C[5a,6a])(C[5a]C[5a,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)	C[5a](C[5a,6a]N[5a,5a,6a]C[6a])(N[5a]C[5a,5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a,6a]C[5a,6a])(C[5a]C[5a,6a]H){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>}	111.6800	0.000	1	111.6800	0.000	1	111.6800	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){4|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Re<6>,1|N<3>,4|C<3>}	111.7750	0.000	1	111.7750	0.000	1	111.7750	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C){2|C<3>}	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>}	110.2980	0.000	1	110.2980	0.000	1	111.0493	0.465	3	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|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>}	111.4250	0.288	2	111.4250	0.083	2	111.0493	0.465	3	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]H)(N[6a]C[6a]2)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(H){4|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<3>,3|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>}	109.6230	0.000	1	109.6230	0.000	1	109.6230	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]N[5a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H){2|C<3>}	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>}	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,5|C<3>}	111.4980	0.000	1	111.4980	0.000	1	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]C){2|C<3>,2|H<1>}	112.0320	0.000	1	112.0320	0.000	1	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	111.4189	0.193	10	111.9637	0.334	28	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	112.0266	0.548	8	111.9637	0.334	28	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	111.9390	0.000	1	111.9637	0.334	28	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.5158	0.320	9	111.9637	0.334	28	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){2|C<3>,2|H<1>}	111.9880	0.000	1	111.9880	0.000	1	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O){2|Br<1>,1|C<3>,1|C<4>}	111.1715	0.251	2	111.1715	0.063	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>}	111.2540	0.389	2	111.2540	0.151	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	111.2375	0.241	4	111.4738	0.152	20	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>}	111.8165	0.242	8	111.4738	0.152	20	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<1>,2|N<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,3|C<4>}	111.5560	0.222	2	111.4738	0.152	20	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>}	111.1470	0.293	6	111.4738	0.152	20	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|S<2>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|C<4>}	111.3979	0.485	12	111.3979	0.235	12	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]O[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]O[6a]O){1|C<3>,1|C<4>}	111.4115	0.060	2	111.4115	0.004	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>}	111.7860	0.000	1	111.7860	0.000	1	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.2300	0.177	2	111.2300	0.031	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.1670	0.000	1	111.4233	0.171	9	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	111.8560	0.133	2	111.4233	0.171	9	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	111.3770	0.235	2	111.4233	0.171	9	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,3|H<1>}	111.3180	0.000	1	111.4233	0.171	9	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>}	111.9390	0.000	1	111.4233	0.171	9	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	110.9600	0.376	2	111.4233	0.171	9	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|Br<1>,1|C<3>,2|H<1>}	111.0780	0.000	1	111.1135	0.003	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|O<2>,2|H<1>}	111.1490	0.000	1	111.1135	0.003	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>}	111.4803	0.196	6	111.4803	0.039	6	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	110.6940	0.000	1	110.6940	0.000	1	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<2>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|H<1>}	111.1390	0.000	1	111.1390	0.000	1	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<3>}	112.7200	0.000	1	112.7200	0.000	1	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>,1|S<4>}	111.9080	0.000	1	112.4170	0.518	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<4>,2|H<1>}	112.9260	0.000	1	112.4170	0.518	2	111.6168	0.291	94	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	111.7920	0.423	2	111.6995	0.071	4	111.6995	0.071	4	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H){1|N<3>,3|C<3>,3|H<1>}	111.6070	0.028	2	111.6995	0.071	4	111.6995	0.071	4	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,1|C<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	111.3760	0.000	1	111.3760	0.000	1	111.5552	0.365	11	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	111.1760	0.000	1	111.1760	0.000	1	111.5552	0.365	11	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>}	111.0290	0.000	1	111.0290	0.000	1	111.5552	0.365	11	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,1|C<4>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]N[5a]H){1|C<3>,1|C<4>}	111.0360	0.508	2	111.0360	0.258	2	111.5552	0.365	11	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H){1|C<3>,3|C<4>}	112.2140	0.383	4	112.2140	0.147	4	111.5552	0.365	11	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	111.2990	0.304	2	111.2990	0.092	2	111.5552	0.365	11	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>}	110.9680	0.000	1	110.9680	0.000	1	110.9680	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>}	111.3000	0.031	2	111.3000	0.001	2	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.9620	0.000	1	111.9620	0.000	1	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,2|H<1>}	111.1030	0.218	2	111.1030	0.047	2	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H){1|C<3>,1|C<4>}	111.2860	0.000	1	111.2860	0.000	1	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>}	110.9900	0.502	3	110.9188	0.136	5	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<4>,1|N<2>}	110.8120	0.035	2	110.9188	0.136	5	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H){1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.0560	0.000	1	112.0560	0.000	1	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H){1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){2|C<3>,2|H<1>}	111.1020	0.000	1	111.3685	0.142	2	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H){2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){2|C<3>,2|H<1>}	111.6350	0.000	1	111.3685	0.142	2	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	112.6320	0.000	1	112.6320	0.000	1	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|O<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O){3|C<3>}	111.4240	0.000	1	111.4240	0.000	1	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.0695	0.135	4	112.0633	0.119	6	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.0510	0.735	2	112.0633	0.119	6	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>}	112.1060	0.000	1	112.1060	0.000	1	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>}	111.1775	0.053	2	111.2290	0.009	3	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|O<2>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){2|C<3>}	111.3320	0.000	1	111.2290	0.009	3	111.5258	0.312	26	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]H){3|C<3>}	112.0087	0.304	6	112.0087	0.093	6	112.0087	0.093	6	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(I)	N[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(I){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]C){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>}	112.1830	0.000	1	112.1830	0.000	1	112.1830	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I)	N[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]C[6a]H){1|C<3>,2|H<1>}	111.7910	0.000	1	111.7910	0.000	1	111.7910	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:I-1:	N[5a,6]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]N[5a,6])(I)	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]I)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]N[5a]I)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]N[5a,6])(I){1|C<4>,1|H<1>,2|C<3>}	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]I){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]N[5a]I)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	113.0050	0.000	1	113.0050	0.000	1	113.0050	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:1:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:I-1:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]N[6a]N){1|C<3>,1|C<4>}	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	111.7801	0.551	178	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN){2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){1|C<3>,1|N<2>}	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|C<4>,2|C<3>}	109.0320	0.000	1	108.9975	0.002	2	108.9975	0.002	2	108.9975	0.002	2	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN){2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){1|C<3>,1|N<2>}	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|N<3>,2|C<3>}	108.9630	0.000	1	108.9975	0.002	2	108.9975	0.002	2	108.9975	0.002	2	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(CC){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C){1|N<2>,3|C<3>}	108.3740	0.000	1	108.3740	0.000	1	108.3740	0.000	1	111.8690	16.349	4	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CN){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|I<1>}	109.2790	0.000	1	109.2790	0.000	1	109.2790	0.000	1	111.8690	16.349	4	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]O)(C[5a]N[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(OC){1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]O)(C[5a]N[5a]O){1|H<1>,2|C<3>}	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	111.8690	16.349	4	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH){1|C<3>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a]){1|C<3>,1|N<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]O){1|C<4>,2|C<3>}	117.3210	0.000	1	117.3210	0.000	1	117.3210	0.000	1	111.8690	16.349	4	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CN){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){1|C<3>,1|N<2>}	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>}	110.6070	0.000	1	110.6070	0.000	1	110.6070	0.000	1	111.2820	0.480	3	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN){3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	111.2480	0.000	1	111.6195	0.276	2	111.6195	0.276	2	111.2820	0.480	3	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN){3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,2|N<3>}	111.9910	0.000	1	111.6195	0.276	2	111.6195	0.276	2	111.2820	0.480	3	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC)	N[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C){1|S<2>,3|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>}	109.3460	0.000	1	109.3460	0.000	1	109.7360	0.304	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|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>}	110.1260	0.000	1	110.1260	0.000	1	109.7360	0.304	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>}	110.5290	0.000	1	110.5290	0.000	1	110.5290	0.000	1	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.7600	0.000	1	111.7600	0.000	1	111.9180	0.050	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NS)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NS){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|H<1>}	112.0760	0.000	1	112.0760	0.000	1	111.9180	0.050	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN){1|F<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]F){2|C<3>,2|F<1>}	111.5527	0.109	3	111.5527	0.012	3	111.5527	0.012	3	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C){2|C<3>}	C[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>}	113.7520	0.000	1	113.7520	0.000	1	112.6970	2.226	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,3|H<1>}	111.6420	0.000	1	111.6420	0.000	1	112.6970	2.226	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(OH){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O){1|N<2>,2|H<1>,3|C<3>}	112.2755	0.298	2	112.2755	0.089	2	112.2755	0.089	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(SC[5a])	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]S)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]S)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(SC[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]S){1|N<2>,3|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>}	110.5750	0.332	2	110.5750	0.110	2	110.5750	0.110	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(SC)	N[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(SC){1|C<4>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S){1|C<4>,1|N<2>,2|C<3>}	111.1600	0.000	1	111.1600	0.000	1	111.1600	0.000	1	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:S-2:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]S){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O){1|N<3>,2|C<3>}	111.4560	0.000	1	111.6565	0.080	2	111.6565	0.080	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:2:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:S-2:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]S){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O){3|C<3>}	111.8570	0.000	1	111.6565	0.080	2	111.6565	0.080	2	111.4155	1.014	17	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a,6a]N[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2){2|C<3>,2|C<4>,5|H<1>}	N[5a](C[5a]C[5a,6a]N[6])(S[5a]C[5a,6a]){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	115.8770	0.477	2	115.8770	0.227	2	115.8770	0.227	2	115.8770	0.227	2	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){1|C<3>,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>}	109.3493	0.308	10	109.3493	0.095	10	109.3628	0.079	12	109.3628	0.079	12	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){1|C<3>,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>}	109.4305	0.097	2	109.4305	0.009	2	109.3628	0.079	12	109.3628	0.079	12	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]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](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){2|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>}	109.4390	0.000	1	109.4390	0.000	1	109.4390	0.000	1	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|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>}	109.7020	0.000	1	109.7020	0.000	1	109.9773	0.106	3	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C){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>}	110.1150	0.314	2	110.1150	0.099	2	109.9773	0.106	3	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	110.7460	0.137	2	110.7460	0.019	2	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.5240	0.000	1	111.5240	0.000	1	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]H)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	110.3130	0.000	1	110.3130	0.000	1	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]O){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	111.1615	0.387	2	111.1615	0.150	2	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.3750	0.000	1	111.4513	0.147	7	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.4640	0.418	6	111.4513	0.147	7	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	111.1770	0.000	1	111.2078	0.198	18	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.1558	0.415	16	111.2078	0.198	18	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	112.0710	0.000	1	111.2078	0.198	18	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	111.6210	0.498	2	111.6210	0.248	2	111.2362	0.210	33	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>}	109.3330	0.000	1	109.3330	0.000	1	109.3330	0.000	1	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a,6a]-3:C[5a]-3:N[6a]-3:	C[5a](C[5a,6a]N[5a,6a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5a,6a](N[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(N[6a]C[6a]C)	C[5a](C[5a,6a]N[5a,6a,6a]N[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|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>}	109.9020	0.000	1	109.9020	0.000	1	109.9020	0.000	1	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|H<1>}	111.8640	0.000	1	111.8640	0.000	1	113.3825	4.612	2	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|S<4>,2|H<1>}	114.9010	0.000	1	114.9010	0.000	1	113.3825	4.612	2	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]C[6a])(C[5a]N[5a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	112.7690	0.000	1	112.7690	0.000	1	112.7690	0.000	1	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	111.3980	0.000	1	111.3980	0.000	1	111.4990	0.020	2	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|H<1>,3|C<3>}	111.6000	0.000	1	111.6000	0.000	1	111.4990	0.020	2	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2){2|C<3>,2|C<4>,6|H<1>}	N[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	110.7760	0.553	4	110.7760	0.306	4	110.7760	0.306	4	111.1466	0.809	48	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C){1|N<2>,4|C<3>}	107.6180	0.000	1	107.6180	0.000	1	107.6180	0.000	1	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|P<3>}	108.4675	0.453	2	108.3420	0.150	3	108.3420	0.150	3	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>}	108.0910	0.000	1	108.3420	0.150	3	108.3420	0.150	3	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CC[5a]HH)	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CC[5a]HH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>}	111.9945	0.387	2	111.9945	0.150	2	111.6374	0.381	7	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CClHH)	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CClHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>}	112.0340	0.000	1	112.0340	0.000	1	111.6374	0.381	7	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]N[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3){1|C<3>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>}	111.0610	0.000	1	111.0610	0.000	1	111.6374	0.381	7	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>}	110.5720	0.000	1	110.5720	0.000	1	111.6374	0.381	7	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS)	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>}	111.9030	0.341	2	111.9030	0.116	2	111.6374	0.381	7	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:2:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C){4|C<3>}	111.0040	0.000	2	111.0040	0.000	2	111.0040	0.000	2	110.4703	2.868	13	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:2:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(S[6a]C[5,6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|N<2>,1|S<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(S[6a]C[5,6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|N<2>}	110.0710	0.000	1	110.0710	0.000	1	110.0710	0.000	1	110.0710	0.000	1	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCHH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	109.6530	0.141	2	109.6530	0.020	2	109.6530	0.020	2	109.8997	0.102	4	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(N[6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3){1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(N[6a]C[6a]){3|C<3>}	110.1465	0.209	2	110.1465	0.044	2	110.1465	0.044	2	109.8997	0.102	4	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]N)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]N){1|C<3>,1|N<2>}	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>}	109.6080	0.000	1	109.6080	0.000	1	110.0518	0.290	5	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]N)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]N){1|C<3>,1|N<2>}	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>}	109.8830	0.052	2	109.8830	0.003	2	110.0518	0.290	5	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[5]HH)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[5]HH){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|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>}	110.9890	0.000	1	110.9890	0.000	1	110.0518	0.290	5	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]HO)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]HO){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|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>}	109.8960	0.000	1	109.8960	0.000	1	110.0518	0.290	5	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF){1|F<1>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]F){1|C<3>,1|H<1>,2|F<1>}	111.1645	0.554	6	111.1645	0.307	6	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	110.1810	0.000	1	110.1810	0.000	1	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CClHH)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CClHH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	111.3855	0.305	2	111.3855	0.093	2	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]B)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3){1|B<4>,1|F<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]B){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]F){1|B<4>,1|C<3>,2|F<1>}	115.7560	0.712	6	115.7560	0.507	6	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	112.4775	0.091	2	112.4775	0.008	2	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	112.2280	0.000	1	112.2280	0.000	1	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3){1|F<1>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]F){1|C<3>,1|H<1>,2|F<1>}	111.5310	0.000	1	111.5310	0.000	1	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CF3){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	112.0950	0.000	1	112.0950	0.000	1	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	110.5370	0.000	1	110.9450	0.333	2	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.3530	0.000	1	110.9450	0.333	2	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(C[6a]O[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(C[6a]O[6a]O){1|H<1>,2|C<3>}	110.1470	0.000	1	110.1470	0.000	1	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	110.5490	0.000	1	110.5490	0.000	1	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|F<1>,1|H<1>,3|C<3>}	110.1280	0.313	3	110.1280	0.098	3	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>}	109.8080	0.054	2	109.9653	0.076	3	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>}	110.2800	0.000	1	109.9653	0.076	3	111.9383	4.451	30	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,4|C<3>}	110.2200	0.000	1	110.2200	0.000	1	110.2200	0.000	1	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C){1|C<4>,1|N<2>,3|C<3>}	109.7085	0.735	2	109.7085	0.540	2	109.7085	0.540	2	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C){1|H<1>,5|C<3>}	110.9300	0.000	1	110.5155	0.344	2	110.5155	0.344	2	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C){1|N<3>,1|O<1>,3|C<3>}	110.1010	0.000	1	110.5155	0.344	2	110.5155	0.344	2	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[5a,6,6a]C[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6,6a]C[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C){1|N<3>,4|C<3>}	110.9390	0.000	1	110.9390	0.000	1	110.9390	0.000	1	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,4|C<3>}	109.7480	0.000	1	109.7480	0.000	1	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|N<2>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]O){1|C<4>,2|C<3>}	109.1720	0.000	1	109.1720	0.000	1	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	111.0240	0.000	1	111.0240	0.000	1	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<2>,4|C<3>}	110.4067	0.400	6	110.4864	0.115	18	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,4|C<3>}	110.5465	0.094	2	110.4864	0.115	18	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){5|C<3>}	110.4484	0.272	9	110.4864	0.115	18	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<2>,1|H<1>,4|C<3>}	111.1870	0.000	1	110.4864	0.115	18	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){1|H<1>,2|C<3>}	111.0470	0.000	1	110.4977	0.414	3	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){3|C<3>}	110.2230	0.612	2	110.4977	0.414	3	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<2>,2|C<3>}	110.8620	0.000	1	110.5876	0.077	5	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Cl<1>,2|C<3>}	110.2120	0.000	1	110.5876	0.077	5	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>}	110.8330	0.000	1	110.5876	0.077	5	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){3|C<3>}	110.5155	0.139	2	110.5876	0.077	5	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){1|H<1>,2|C<3>}	111.2700	0.099	2	111.2700	0.010	2	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|O<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O){1|Cl<1>,2|C<3>}	110.5250	0.529	2	110.7293	0.265	3	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|O<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O){1|H<1>,2|C<3>}	111.1380	0.000	1	110.7293	0.265	3	110.5253	0.230	34	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6,6a]C[6,6a]2)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6,6a]C[6,6a]2)(C[5a]N[5a]C){5|C<3>}	110.2410	0.000	1	110.2410	0.000	1	110.3305	0.016	2	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]C){2|C<3>,2|C<4>,2|H<1>}	110.4200	0.000	1	110.4200	0.000	1	110.3305	0.016	2	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C){5|C<3>}	109.8980	0.193	3	109.8980	0.037	3	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[6a])(C[5a]N[5a]C){1|C<4>,4|C<3>}	109.8660	0.000	1	109.8660	0.000	1	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H)(C[5a]N[5a]C){3|C<3>}	110.0000	0.000	1	110.0000	0.000	1	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C){1|S<4>,4|C<3>}	110.1350	0.000	1	110.4250	0.065	3	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]C){5|C<3>}	110.5700	0.055	2	110.4250	0.065	3	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]C)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]C)(C[5a]N[5a]C){3|C<3>}	110.3080	0.255	2	110.3080	0.065	2	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|N<2>,4|C<3>}	110.8810	0.119	2	110.9300	0.025	7	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]C){5|C<3>}	110.9496	0.181	5	110.9300	0.025	7	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]C){1|O<2>,2|C<3>}	110.8930	0.000	1	111.0205	0.033	2	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]C){3|C<3>}	111.1480	0.000	1	111.0205	0.033	2	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C)(C[5a]N[5a]C){1|C<4>,2|C<3>}	111.1125	0.346	2	111.1125	0.120	2	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[5a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[5a])(C[5a]N[5a]C){1|C<4>,1|S<2>,3|C<3>}	110.3480	0.000	2	110.3480	0.000	2	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[6a])(C[5a]N[5a]C){1|C<4>,4|C<3>}	110.6410	0.252	5	110.5373	0.040	16	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]C[6a])(C[5a]N[5a]C){5|C<3>}	110.4902	0.163	11	110.5373	0.040	16	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H)(C[5a]N[5a]C){1|C<4>,2|C<3>}	110.6230	0.000	1	110.7753	0.077	7	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6,6a]H)(C[5a]N[5a]C){3|C<3>}	110.8007	0.295	6	110.7753	0.077	7	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]C){5|C<3>}	110.4585	0.129	2	110.4585	0.017	2	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]C){3|C<3>}	110.7480	0.000	1	110.7480	0.000	1	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|O<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]N[5a]C){3|C<3>}	111.2890	0.000	1	111.2890	0.000	1	110.5980	0.140	50	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CC[6a]HH)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CC[6a]HH){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C){1|H<1>,4|C<3>}	111.1980	0.000	1	111.1980	0.000	1	111.0570	0.012	5	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C){1|H<1>,4|C<3>}	111.0203	0.108	3	111.0217	0.008	4	111.0570	0.012	5	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<3>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	111.0260	0.000	1	111.0217	0.008	4	111.0570	0.012	5	110.8615	1.489	132	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	4:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a,6]-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6])(CH3)	N[5a](N[5a,6]C[5a,6a]C[6]2)(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6])(CH3){1|H<1>,2|C<3>,2|C<4>}	N[5a](N[5a,6]C[5a,6a]C[6]2)(C[5a]C[5a,6a]C){2|C<3>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	113.5400	0.000	1	113.5400	0.000	1	113.5400	0.000	1	113.2185	0.207	2	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:2:4:	4:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-4:	N[5a]-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a,6a]CC)(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>,2|C<4>}	N[5a](N[5a]C[5a,6a]CC)(C[5a]C[5a,6a]C){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	112.8970	0.000	1	112.8970	0.000	1	112.8970	0.000	1	113.2185	0.207	2	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[5]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5]C[5]N[5])(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[5])(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5]C[5]N[5])(N[5a]N[5a]){1|C<4>,1|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]C[5])(N[5a]N[5a,6a]){1|N<3>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]C[5])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	108.5000	0.000	1	108.5000	0.000	1	108.5000	0.000	1	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a]){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a]){1|H<1>,6|C<3>}	108.4670	0.000	1	108.4670	0.000	1	107.9745	0.485	2	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a]){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,5|C<3>}	107.4820	0.000	1	107.4820	0.000	1	107.9745	0.485	2	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a]){4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]C){1|H<1>,4|C<3>}	108.4050	0.137	2	108.4050	0.019	2	108.3783	0.037	6	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a]){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|P<3>,3|C<3>}	108.6810	0.000	1	108.6810	0.000	1	108.3783	0.037	6	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a]){1|N<2>,3|C<3>}	C[5a,6a](N[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>}	108.2597	0.124	3	108.2597	0.015	3	108.3783	0.037	6	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a]){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	111.3970	0.168	2	111.3970	0.028	2	111.0975	0.140	4	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[6a]N[5a])(C[6a]O[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a]){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[6a]N[5a])(C[6a]O[6a]O){1|C<4>,3|C<3>}	110.6670	0.000	1	110.7980	0.034	2	111.0975	0.140	4	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[6a]N[5a])(C[6a]O[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a]){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[6a]N[5a])(C[6a]O[6a]O){4|C<3>}	110.9290	0.000	1	110.7980	0.034	2	111.0975	0.140	4	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a]){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a]){6|C<3>}	111.0600	0.000	1	111.0600	0.000	1	111.0600	0.000	1	109.2978	2.028	14	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]Re)(C[5a]N[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]){1|Re<6>,1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]Re)(C[5a]N[5a]C){1|H<1>,3|C<3>}	107.4510	0.000	1	107.4510	0.000	1	107.4510	0.000	1	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	110.6880	0.000	1	110.6880	0.000	1	110.7680	0.013	2	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a]){1|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H){1|C<3>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	110.8480	0.000	1	110.8480	0.000	1	110.7680	0.013	2	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	N[5a,6]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a,6])	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[5a])	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a]O[5a])(N[5a]N[5a,6]){1|C<4>,2|H<1>,4|C<3>}	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[5a]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	111.4980	0.000	1	111.4980	0.000	1	111.4980	0.000	1	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,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](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){4|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H){4|C<3>}	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>}	109.8190	0.000	1	109.8190	0.000	1	110.5183	1.690	6	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N){1|N<2>,3|C<3>}	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>}	110.6582	1.402	5	110.6582	1.966	5	110.5183	1.690	6	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,6|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){6|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|H<1>,1|O<2>,6|C<3>}	110.7900	0.000	1	110.7900	0.000	1	110.7900	0.000	1	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|F<1>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F){1|B<4>,2|F<1>,3|C<3>}	109.5470	0.276	8	109.7568	0.260	10	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,3|F<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F){1|B<4>,2|F<1>,3|C<3>}	110.5960	0.228	2	109.7568	0.260	10	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){4|C<3>}	C[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<3>,3|C<3>}	110.2895	0.274	2	110.2895	0.075	2	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[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>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|C<4>,6|C<3>}	110.0570	0.000	1	110.0570	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	109.8550	0.000	1	109.8550	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,2|N<2>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a]){1|C<4>,5|C<3>}	109.8100	0.378	2	109.8100	0.143	2	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]S){1|C<4>,4|C<3>}	110.1670	0.000	1	110.1670	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a,6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a,6a]H){5|C<3>}	110.4690	0.000	1	110.4690	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]N[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]N[6a]H){4|C<3>}	110.2480	0.000	1	110.2480	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|F<1>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F){1|H<1>,2|F<1>,3|C<3>}	109.8635	0.716	2	110.0167	0.327	3	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,3|F<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]F){1|H<1>,2|F<1>,3|C<3>}	110.3230	0.000	1	110.0167	0.327	3	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){4|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){3|C<3>,3|H<1>}	110.3950	0.000	1	110.3950	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	110.7730	0.000	1	110.7730	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	110.7920	0.000	1	110.7920	0.000	1	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|C<3>,3|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	110.9195	0.397	2	110.9195	0.157	2	110.0893	0.284	27	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a,6a]C[6a,6a]2)(C[5a]C[6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a,6a]C[6a,6a]2)(C[5a]C[6a]N[5a]){1|C<4>,6|C<3>}	110.3550	0.000	1	110.3550	0.000	1	110.3495	0.000	2	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a,6a]C[6a,6a]2)(C[5a]C[6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a,6a]C[6a,6a]2)(C[5a]C[6a]N[5a]){7|C<3>}	110.3440	0.000	1	110.3440	0.000	1	110.3495	0.000	2	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a]){1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a]){7|C<3>}	110.5610	0.000	1	110.5610	0.000	1	110.5610	0.000	1	110.1965	0.680	41	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:4:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]2H)(N[5a]O[5a])	N[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C[6])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]2H)(N[5a]O[5a]){2|C<3>,2|C<4>,5|H<1>}	N[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]C[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,3|H<1>}	111.5178	0.462	6	111.5178	0.213	6	111.5178	0.213	6	111.5178	0.213	6	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:4:2:	3:3:	3:3:3:	C[5a,6a]-3:C-4:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(CC[5a]C[6a]H)(N[5a]C[5a])	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(CC[5a]C[6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|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>}	109.8880	0.092	2	109.8880	0.008	2	109.8880	0.008	2	110.6048	0.669	6	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:4:2:	3:3:	3:3:3:	C[5a,6a]-3:C[5]-4:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5]C[5,6a]2O)(N[5a]C[5a])	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C[5])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C[5])(C[6a]C[6a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5]C[5,6a]2O)(N[5a]C[5a]){1|H<1>,7|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C[5]){1|O<2>,6|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>}	110.3990	0.000	1	110.3990	0.000	1	110.3990	0.000	1	110.6048	0.669	6	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:4:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]2H)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C[6])(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]2H)(N[5a]N[5a]){2|C<4>,3|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	111.6230	0.184	2	111.6230	0.034	2	111.1513	0.684	3	110.6048	0.669	6	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a,6a]	3:4:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]2H)(N[5a]N[5a])	N[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C[6])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]2H)(N[5a]N[5a]){1|N<2>,2|C<3>,2|C<4>,5|H<1>}	N[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C[6])(C[6a]C[6a]2){1|F<1>,2|C<4>,2|H<1>,3|C<3>}	110.2080	0.000	1	110.2080	0.000	1	111.1513	0.684	3	110.6048	0.669	6	111.0653	1.680	501	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(O[5a]N[5a])	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	110.2600	0.000	1	110.2600	0.000	1	110.2600	0.000	1	112.7585	12.485	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:N-2:	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]S[5a]){1|N<2>}	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	115.2570	0.000	1	115.2570	0.000	1	115.2570	0.000	1	112.7585	12.485	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]Cl)(I)	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(Cl){1|C<3>}	N[5a](C[5a]C[5a]Cl)(O[5a]C[5a]){1|C<3>,1|I<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]Cl)(I){2|C<3>}	113.3040	0.000	1	113.3040	0.000	1	113.3040	0.000	1	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Cl)(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl){1|C<3>}	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Cl)(Cl){1|C<3>,1|N<2>}	117.5830	0.102	2	117.5830	0.010	2	117.2832	0.493	6	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]N[5a]Cl)(C[5a]S[5a]C)(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl){1|C<3>}	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]S[5a]C)(Cl)	117.0120	0.530	2	117.0120	0.281	2	117.2832	0.493	6	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]S[5a]C[5])(C[5a]N[5a]Cl)(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl){1|C<3>}	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]N[5a]Cl)(Cl){1|C<3>,1|S<2>}	117.2545	1.358	2	117.2545	1.845	2	117.2832	0.493	6	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]2)(H){1|C<3>,1|N<2>}	109.4540	0.069	2	109.4540	0.005	2	108.9776	1.147	9	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|B<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]B)(H)	108.8930	0.000	1	108.8930	0.000	1	108.9776	1.147	9	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	109.5130	0.000	1	109.0415	0.445	2	108.9776	1.147	9	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	108.5700	0.000	1	109.0415	0.445	2	108.9776	1.147	9	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	109.5393	0.249	3	108.7285	2.671	4	108.9776	1.147	9	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	106.2960	0.000	1	108.7285	2.671	4	108.9776	1.147	9	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	108.2180	0.000	1	108.2180	0.000	1	109.1224	0.259	14	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){2|C<3>}	109.1920	0.455	13	109.1920	0.207	13	109.1224	0.259	14	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H){2|C<3>}	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I)	N[5a](C[5a]C[5a]I)(N[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I){1|C<4>}	N[5a](C[5a]C[5a]I)(N[5a]N[5a]){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]N[5a]C)(I)	109.2310	0.000	1	109.2310	0.000	1	109.2310	0.000	1	110.8773	11.336	32	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:S-2:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	108.7605	0.203	2	108.7605	0.041	2	108.7605	0.041	2	108.8537	0.047	3	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|S<2>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a]){2|C<3>}	109.0400	0.000	1	109.0400	0.000	1	109.0400	0.000	1	108.8537	0.047	3	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a]Br)(N[5a]N[5a])	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]Br)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]C){1|Br<1>,1|H<1>,2|C<3>}	110.7780	0.000	1	110.7780	0.000	1	110.7780	0.000	1	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C){1|C<3>,1|H<1>,1|S<2>}	112.6135	3.126	2	112.6135	9.773	2	112.6135	9.773	2	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	109.7786	0.775	5	109.7828	0.480	6	109.7828	0.480	6	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	109.8040	0.000	1	109.7828	0.480	6	109.7828	0.480	6	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	108.8727	0.082	3	108.8727	0.007	3	108.8727	0.007	3	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]C){1|H<1>,2|C<3>}	109.3250	0.785	6	109.3250	0.617	6	109.3250	0.617	6	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){2|C<3>}	109.7445	0.221	2	109.7445	0.049	2	109.8253	0.044	3	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>}	109.9870	0.000	1	109.9870	0.000	1	109.8253	0.044	3	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	109.7070	0.000	1	109.8723	0.098	3	109.8723	0.098	3	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.9550	0.395	2	109.8723	0.098	3	109.8723	0.098	3	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:P-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]H)(PC[6a]2)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|P<3>}	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]H)(PC[6a]2){1|Fe<10>,2|C<4>}	109.7240	0.000	1	109.7240	0.000	1	109.7240	0.000	1	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO){2|C<3>}	112.7020	0.000	1	112.7020	0.000	1	112.9260	0.351	13	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	113.0140	0.000	1	113.0140	0.000	1	112.9260	0.351	13	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	112.8511	0.594	9	112.8511	0.352	9	112.9260	0.351	13	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	112.6390	0.000	1	112.6390	0.000	1	112.9260	0.351	13	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	114.0230	0.000	1	114.0230	0.000	1	112.9260	0.351	13	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	112.5530	0.000	1	112.5530	0.000	1	112.8830	0.218	2	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]O[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	113.2130	0.000	1	113.2130	0.000	1	112.8830	0.218	2	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	117.5870	0.000	1	117.5870	0.000	1	117.1965	0.486	4	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	117.0663	0.792	3	117.0663	0.627	3	117.1965	0.486	4	111.5608	6.294	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	109.4990	0.000	1	109.4990	0.000	1	109.3063	0.638	15	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	110.5630	0.000	1	110.5630	0.000	1	109.3063	0.638	15	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	109.1323	1.130	6	109.1323	1.277	6	109.3063	0.638	15	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[5a]HH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[5a]HH)	109.2013	0.266	3	109.2013	0.071	3	109.3063	0.638	15	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	109.1093	0.320	3	109.1093	0.102	3	109.3063	0.638	15	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6a]HH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6a]HH)	109.8070	0.000	1	109.8070	0.000	1	109.3063	0.638	15	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN){2|C<3>}	109.6950	0.000	1	109.6950	0.000	1	109.1788	0.116	6	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5]HH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5]HH){2|C<3>}	109.0550	0.000	1	109.0550	0.000	1	109.1788	0.116	6	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5a]HH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5a]HH){2|C<3>}	109.0010	0.000	1	109.0010	0.000	1	109.1788	0.116	6	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH){2|C<3>}	109.1073	0.354	3	109.1073	0.125	3	109.1788	0.116	6	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){2|C<4>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	113.3150	0.000	1	113.3150	0.000	1	113.1550	0.051	2	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CF3)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CF3)	112.9950	0.000	1	112.9950	0.000	1	113.1550	0.051	2	109.6077	1.691	23	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:2:	4:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|H<1>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]C){1|H<1>,1|O<2>,2|C<4>}	109.7790	0.246	2	109.7790	0.061	2	109.7790	0.061	2	109.7790	0.061	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(Br){1|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]C){1|H<1>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H){1|C<3>}	117.4765	0.681	2	117.4765	0.464	2	117.4765	0.464	2	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H){1|C<3>}	109.3750	0.000	1	109.3750	0.000	1	109.0805	0.173	2	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H){1|C<4>}	108.7860	0.000	1	108.7860	0.000	1	109.0805	0.173	2	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Br<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|N<3>}	114.4890	0.000	1	114.4890	0.000	1	115.1753	0.538	3	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|C<3>}	115.5185	0.607	2	115.5185	0.369	2	115.1753	0.538	3	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a](C[5a]S[5a]Cl)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl)	C[5a](C[5a]S[5a]Cl)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Cl<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl){1|N<3>}	115.1270	0.000	1	115.1270	0.000	1	115.1270	0.000	1	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	115.8710	0.000	1	115.8710	0.000	1	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	115.8775	0.489	8	115.4842	1.652	12	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	114.6977	2.064	4	115.4842	1.652	12	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<2>}	116.6428	0.575	12	116.0747	0.654	63	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	116.0157	0.712	49	116.0747	0.654	63	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<4>}	114.1120	0.887	2	116.0747	0.654	63	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|P<4>}	115.6780	0.000	1	115.6780	0.000	1	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<2>}	116.5588	0.234	4	116.1183	0.334	7	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<4>}	115.5310	0.123	3	116.1183	0.334	7	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	116.1647	0.066	4	116.1192	0.129	9	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	115.4450	0.000	1	116.1192	0.129	9	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	116.2422	0.406	4	116.1192	0.129	9	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	116.0745	0.561	4	116.0745	0.315	4	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	116.1620	0.436	2	116.2613	0.079	4	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	116.4190	0.000	1	116.2613	0.079	4	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	116.3020	0.000	1	116.2613	0.079	4	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	118.3278	2.043	6	117.5793	3.950	9	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	116.7400	0.000	1	117.5793	3.950	9	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	115.7535	0.021	2	117.5793	3.950	9	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	115.9860	0.000	1	115.9860	0.000	1	116.1397	1.082	111	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:I-1:	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]I)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I)	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H){1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]I){1|I<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I){1|I<1>}	116.3850	0.000	1	116.3850	0.000	1	116.3850	0.000	1	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|H<1>}	108.8490	0.000	1	108.8490	0.000	1	108.8490	0.000	1	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	109.4208	1.265	21	109.4208	1.601	21	109.4208	1.601	21	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:I-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|I<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I){1|C<3>}	108.8880	0.521	8	108.8880	0.271	8	108.8880	0.271	8	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:I-1:	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I)	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]I)	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I)	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I){1|Br<1>}	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]I){1|I<1>}	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I){1|Br<1>}	117.0600	0.000	1	117.0600	0.000	1	117.0600	0.000	1	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:I-1:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H){1|C<3>}	109.5924	0.475	8	109.5924	0.225	8	109.5924	0.225	8	114.4230	9.876	159	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-2:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CN)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CN){1|C<3>}	109.7417	0.167	3	109.7417	0.028	3	109.7417	0.028	3	113.5959	17.755	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW){1|C<3>}	116.9630	0.000	1	116.9630	0.000	1	117.5455	0.679	2	113.5959	17.755	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<2>,2|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW){1|N<3>}	118.1280	0.000	1	118.1280	0.000	1	117.5455	0.679	2	113.5959	17.755	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-2:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H){1|N<2>,2|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN){1|N<3>}	117.4990	0.390	2	117.4990	0.152	2	117.4990	0.152	2	113.5959	17.755	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S-2:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]){1|C<3>}	109.4530	0.000	1	109.4530	0.000	1	109.4530	0.000	1	113.5959	17.755	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Pd)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br){1|Pd<4>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Pd){1|C<3>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO){1|Pd<4>}	119.6410	0.000	1	119.6410	0.000	1	119.6410	0.000	1	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO){1|N<3>}	110.7860	0.000	1	110.7860	0.000	1	110.9717	0.418	3	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH){1|C<3>}	111.6910	0.000	1	111.6910	0.000	1	110.9717	0.418	3	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CC[6a]O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>}	110.4380	0.000	1	110.4380	0.000	1	110.9717	0.418	3	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<4>}	117.5740	0.000	1	117.5740	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C){1|H<1>}	116.9030	0.000	1	116.9030	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|H<1>}	114.9270	0.000	1	114.9270	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO){1|N<3>}	115.8330	0.000	1	115.8330	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	116.2505	0.101	2	116.2505	0.010	2	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|C<3>}	116.8260	0.000	1	116.8260	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<3>}	116.5350	0.000	1	116.5350	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>}	116.4290	0.000	1	116.4290	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW){1|C<3>}	117.3233	0.268	3	117.3233	0.072	3	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW){1|N<3>}	117.4870	0.000	1	117.4870	0.000	1	116.6912	0.597	13	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO){1|N<3>}	114.6683	0.882	9	114.6683	0.778	9	114.6683	0.778	9	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<2>}	118.1240	0.000	1	118.1480	0.001	2	118.1480	0.001	2	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<3>}	118.1720	0.000	1	118.1480	0.001	2	118.1480	0.001	2	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	109.1290	0.000	1	109.1290	0.000	1	109.1290	0.000	1	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	109.8700	0.524	3	109.8700	0.274	3	109.7978	0.204	4	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	109.5810	0.000	1	109.5810	0.000	1	109.7978	0.204	4	114.7325	8.856	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br){1|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br){1|C<4>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO){1|Br<1>}	116.9270	0.440	2	116.9270	0.193	2	117.3703	0.686	3	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br){1|N<3>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO){1|N<3>}	118.2570	0.000	1	118.2570	0.000	1	117.3703	0.686	3	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]S[5a]Cl)	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Cl){1|Cl<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]S[5a]Cl){1|C<4>}	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN){1|Cl<1>}	117.9430	0.000	1	117.9430	0.000	1	117.9430	0.000	1	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH){1|C<3>}	110.0270	0.000	1	110.0270	0.000	1	110.1322	0.250	12	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	110.1226	0.592	8	110.1226	0.350	8	110.1322	0.250	12	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO){1|C<3>}	110.1927	0.373	3	110.1927	0.139	3	110.1322	0.250	12	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<2>}	117.8843	0.707	12	117.2010	1.082	41	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	116.9182	1.033	29	117.2010	1.082	41	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|C<3>}	116.6550	0.000	1	116.9360	0.158	2	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|C<3>}	117.2170	0.000	1	116.9360	0.158	2	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Br<1>}	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Br<1>}	117.1750	0.000	1	117.1750	0.000	1	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH){1|Cl<1>}	117.4560	0.000	1	117.4560	0.000	1	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	117.0415	0.712	4	117.0415	0.507	4	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS){1|Cl<1>}	117.7240	0.000	1	117.7240	0.000	1	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Cl<1>}	117.1240	0.000	1	117.1240	0.000	1	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH){1|Cl<1>}	116.9885	0.150	4	116.9885	0.023	4	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	117.2114	0.511	5	117.2114	0.261	5	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	116.8510	0.000	1	116.8510	0.000	1	117.1741	0.782	61	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-4:	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|S<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO){1|N<3>}	116.0170	0.000	1	116.0170	0.000	1	116.0170	0.000	1	116.0933	7.234	78	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br){1|Br<1>,1|C<4>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|Br<1>}	110.0334	2.049	5	110.0334	4.197	5	110.5247	3.503	7	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|H<1>}	111.7530	0.092	2	111.7530	0.008	2	110.5247	3.503	7	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|B<4>,1|C<3>}	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]B){1|Br<1>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br){1|B<4>,2|C<3>}	111.3280	0.628	3	111.3280	0.394	3	113.1022	2.441	13	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|B<4>}	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]B){2|Br<1>}	C[5a](C[5a]N[5a]Br)2(Br){1|B<4>}	112.7870	0.000	1	112.7870	0.000	1	113.1022	2.441	13	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|C<4>}	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]C){2|Br<1>}	C[5a](C[5a]N[5a]Br)2(Br){1|C<4>}	113.3937	0.628	3	113.3937	0.394	3	113.1022	2.441	13	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]P)	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|P<4>}	N[5a](C[5a]C[5a]Br)(N[5a]C[5a]P){2|Br<1>}	C[5a](C[5a]N[5a]Br)2(Br){1|P<4>}	113.8960	1.682	6	113.8960	2.828	6	113.1022	2.441	13	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H){1|C<3>}	113.5933	0.677	3	113.5933	0.458	3	113.7182	0.368	4	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Br-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H){1|C<3>}	114.0930	0.000	1	114.0930	0.000	1	113.7182	0.368	4	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a](C[5a]N[5a,6]Cl)(N[5a]C[5a,6])(Cl)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]Cl)(Cl)	C[5a](C[5a]N[5a,6]Cl)(N[5a]C[5a,6])(Cl){1|C<3>,1|C<4>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]Cl){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>}	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>}	111.0900	0.000	1	111.0900	0.000	1	111.0900	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl){1|H<1>}	111.3775	0.617	2	111.3775	0.381	2	111.6723	0.451	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]Rh)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(Cl){1|Rh<8>,1|C<4>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]Rh){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl){1|Rh<8>}	112.2620	0.000	1	112.2620	0.000	1	111.6723	0.451	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(H){1|H<1>}	112.1120	0.000	1	112.1120	0.000	1	112.1120	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){2|C<3>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	111.7150	0.115	2	111.7150	0.013	2	111.7997	0.028	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	N[5a](C[5,5a]N[5,5a]P[5])(C[5a]C[5a]H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){1|C<3>,1|P<4>}	N[5a](C[5,5a]N[5,5a]P[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	111.9690	0.000	1	111.9690	0.000	1	111.7997	0.028	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|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>}	113.0640	0.000	1	113.0640	0.000	1	113.0640	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	109.8600	0.000	1	109.8600	0.000	1	109.8600	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br)	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H){1|C<4>,1|N<2>}	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<2>,2|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	109.9895	0.346	2	109.9895	0.120	2	109.9895	0.120	2	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	112.0894	0.243	10	112.0894	0.059	10	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){3|N<3>}	112.3900	0.000	1	112.3900	0.000	1	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H){1|H<1>,1|N<3>,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>}	111.0850	0.000	1	111.1710	0.015	2	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|F<1>}	111.2570	0.000	1	111.1710	0.015	2	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	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>}	111.5595	0.217	2	111.0125	0.319	6	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	111.3620	0.000	1	111.0125	0.319	6	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<2>,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>,1|H<1>,1|O<2>}	110.2340	0.000	1	111.0125	0.319	6	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|F<1>}	110.7010	0.000	1	111.0125	0.319	6	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	110.6590	0.000	1	111.0125	0.319	6	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<4>,1|N<3>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H){2|C<4>,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>,1|H<1>,1|N<3>}	111.7500	0.321	2	111.7500	0.103	2	111.6762	0.381	21	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|N<2>,1|N<3>}	111.2100	0.000	1	111.2100	0.000	1	111.2100	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl)	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|H<1>,2|C<3>}	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	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>}	112.4640	0.339	2	112.3868	0.145	5	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	112.8780	0.000	1	112.3868	0.145	5	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	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>}	112.0640	0.064	2	112.3868	0.145	5	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>}	111.9170	0.000	1	111.9170	0.000	1	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]2)(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]N[5a,6a]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	112.4778	0.201	10	112.4778	0.040	10	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	111.7990	0.000	1	111.7990	0.000	1	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	113.0820	0.059	2	112.4573	0.632	12	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	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>}	111.9670	0.000	1	112.4573	0.632	12	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	112.4855	0.108	2	112.4573	0.632	12	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	111.8610	0.165	3	112.4573	0.632	12	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	112.2180	0.000	1	112.4573	0.632	12	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	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>}	112.9390	0.000	1	112.4573	0.632	12	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	112.8230	2.058	2	112.4573	0.632	12	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	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>}	113.0945	0.235	2	113.0945	0.055	2	112.4550	0.317	31	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<3>}	110.6600	0.000	1	110.6600	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|C<4>}	109.8005	0.344	2	109.8005	0.119	2	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	110.5768	0.729	13	110.2261	0.984	107	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	110.9579	0.341	8	110.2261	0.984	107	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	110.2185	0.716	51	110.2261	0.984	107	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	111.6970	0.000	1	110.2261	0.984	107	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	109.8881	1.343	34	110.2261	0.984	107	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	110.3174	0.356	14	109.8477	1.112	23	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	109.1172	1.366	9	109.8477	1.112	23	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|C<3>}	111.3470	0.000	1	111.3470	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|C<4>}	111.7200	0.000	1	111.7200	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	110.7735	0.650	17	110.7433	0.395	20	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|S<2>}	111.2120	0.000	1	110.7433	0.395	20	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,2|C<3>}	110.2520	0.182	2	110.7433	0.395	20	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|H<1>}	109.9532	0.486	9	109.9532	0.236	9	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	109.3105	1.331	2	109.9500	3.601	231	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	110.8204	1.452	25	109.9500	3.601	231	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	109.8496	1.927	204	109.9500	3.601	231	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>}	109.2201	2.920	29	109.2201	8.526	29	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|H<1>}	108.5575	1.470	2	108.5575	2.161	2	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|H<1>}	111.4660	0.455	3	111.4660	0.207	3	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|I<1>}	110.5580	0.041	2	110.5580	0.002	2	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<2>}	111.8460	0.737	2	111.0003	0.372	9	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<3>}	110.7587	0.316	7	111.0003	0.372	9	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<2>}	109.7913	1.474	3	110.1649	0.766	8	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<3>}	110.3890	0.296	5	110.1649	0.766	8	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	111.0800	0.338	2	110.6362	0.087	18	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	110.6100	0.191	3	110.6362	0.087	18	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	110.5739	0.265	13	110.6362	0.087	18	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|P<4>}	110.2946	1.321	9	110.2946	1.744	9	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|P<3>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	109.9170	0.000	1	110.7353	0.219	9	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<3>}	110.8850	0.209	2	110.7353	0.219	9	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	110.8218	0.436	6	110.7353	0.219	9	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	107.9645	1.010	2	109.7481	2.702	15	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	110.0225	1.567	13	109.7481	2.702	15	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<2>}	110.0390	0.000	1	110.1700	0.034	2	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<3>}	110.3010	0.000	1	110.1700	0.034	2	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	110.5250	0.000	1	110.3226	0.778	62	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	110.3067	0.891	60	110.3226	0.778	62	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	111.0740	0.000	1	110.3226	0.778	62	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	110.5960	1.452	31	110.5960	2.108	31	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|S<2>,2|C<3>}	110.9000	0.000	1	110.9000	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[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]C)(H){1|C<3>}	110.4110	0.680	6	110.3171	0.545	14	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	110.0079	0.497	7	110.3171	0.545	14	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	111.9180	0.000	1	110.3171	0.545	14	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	110.3246	0.222	10	110.1613	0.506	19	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	109.9799	1.006	9	110.1613	0.506	19	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Br<1>,1|C<4>}	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Br<1>}	110.9270	0.000	1	110.9270	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	110.4603	0.671	7	109.8657	1.021	27	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	109.5154	1.118	16	109.8657	1.021	27	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	110.2265	0.191	4	109.8657	1.021	27	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	109.9420	0.742	2	110.2126	0.207	5	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	110.2530	0.000	1	110.2126	0.207	5	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	110.4630	0.038	2	110.2126	0.207	5	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<8>,1|C<3>}	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Ir<8>}	107.2690	0.000	1	107.2690	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Pt)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<4>,1|C<4>}	N[5a](C[5a]N[5a]Pt)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Pt<4>}	111.0230	0.000	1	111.0230	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Ru)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<5>,1|C<4>}	N[5a](C[5a]N[5a]Ru)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Ru<5>}	107.2310	0.000	1	107.2310	0.000	1	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<1>,1|C<4>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<1>}	106.3130	0.000	1	108.3750	4.525	4	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<4>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<2>}	109.0623	1.988	3	108.3750	4.525	4	110.1030	2.332	668	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|H<1>}	107.8170	0.000	1	107.8170	0.000	1	110.0877	3.589	6	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|I<1>}	107.5110	0.000	1	107.5110	0.000	1	110.0877	3.589	6	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|S<2>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|I<1>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I){1|S<2>}	111.2995	0.303	4	111.2995	0.092	4	110.0877	3.589	6	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:F-1:	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F)	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|F<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F){1|C<4>,1|O<2>,2|H<1>}	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<3>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,2|C<3>}	110.3360	0.000	1	110.3360	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|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>}	110.2630	0.000	1	110.4178	0.162	11	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	110.0910	0.000	1	110.4178	0.162	11	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	110.4713	0.428	9	110.4178	0.162	11	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|C<3>}	109.5800	0.000	1	109.5800	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<3>}	110.1740	0.000	1	107.7283	5.290	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<4>}	106.5055	1.268	2	107.7283	5.290	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<6>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Fe<6>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H){1|C<3>}	109.9803	1.496	7	109.9803	2.237	7	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Ni<4>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H){1|C<4>}	106.7220	0.000	1	106.7220	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Sn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Sn<5>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Sn<5>,1|H<1>}	C[5a](N[5a]C[5a]Sn)(C[5a]N[5a]H)(H){1|C<3>}	110.6720	0.000	1	110.6720	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](N[5a]C[3,5]C[5a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	111.3360	0.000	1	111.3360	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,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>}	110.7650	0.000	1	110.7650	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|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>}	111.0340	0.000	1	110.7605	0.131	6	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|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>}	111.2230	0.000	1	110.7605	0.131	6	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	110.5765	0.277	4	110.7605	0.131	6	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|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>}	110.8560	0.000	1	110.5796	0.622	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|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>}	109.2350	0.000	1	110.5796	0.622	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	111.2550	0.000	1	110.5796	0.622	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|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>}	110.7760	0.269	2	110.5796	0.622	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|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>}	110.8514	0.510	5	110.1335	2.585	98	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	110.8870	0.000	1	110.1335	2.585	98	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	109.9649	1.671	84	110.1335	2.585	98	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	111.3615	0.229	8	110.1335	2.585	98	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cd<6>,1|H<1>}	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H){1|H<1>}	106.7190	0.000	1	106.7190	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|H<1>}	106.1750	0.000	1	106.1750	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<2>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<2>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|H<1>}	107.6210	0.000	1	106.6448	0.458	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|H<1>}	106.4008	0.463	4	106.6448	0.458	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H){1|H<1>}	106.3400	0.301	10	106.3400	0.091	10	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<5>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|P<5>}	C[5a](N[5a]C[5a]P[5])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,3|O<2>}	110.4940	1.435	2	110.4940	2.060	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]P[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|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>}	111.4655	0.785	4	111.4655	0.616	4	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Re<6>,1|H<1>}	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H){1|H<1>}	110.4700	0.000	1	110.4700	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Zn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Zn<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Zn<6>,1|H<1>}	C[5a](N[5a]C[5a]Zn)(C[5a]N[5a]H)(H){1|H<1>}	106.1100	0.378	2	106.1100	0.143	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	109.8040	0.000	1	110.4697	0.350	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](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](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	110.8025	0.189	2	110.4697	0.350	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,2|C<3>}	110.8426	0.355	7	110.2207	1.959	18	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	109.8249	1.677	11	110.2207	1.959	18	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](N[5a]C[5a]Pt)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<3>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|Pt<3>,1|H<1>}	C[5a](N[5a]C[5a]Pt)(C[5a]N[5a]H)(H){1|P<4>}	111.5330	0.000	1	111.5330	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<1>,2|C<3>}	107.5030	0.000	1	109.6507	3.472	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<2>,2|C<3>}	110.7245	0.158	2	109.6507	3.472	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Co<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|C<3>}	107.2930	0.488	2	107.2930	0.238	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cr<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Cr<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]H)(H){1|C<3>}	106.6987	0.460	3	106.6987	0.212	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]H)(H){1|C<3>}	107.1695	0.047	2	107.1695	0.002	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Mn<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H){1|C<3>}	105.9803	0.771	3	105.9803	0.595	3	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<6>,1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|Ru<6>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H){1|C<3>}	108.4735	2.081	2	108.4735	4.331	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Cd<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H){1|C<3>}	106.8880	0.000	1	106.8880	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Co<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|C<3>}	109.4363	1.552	7	109.4363	2.409	7	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<4>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Cu<4>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<3>}	106.4500	0.000	1	106.4145	0.003	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Cu<5>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<3>}	106.3790	0.000	1	106.4145	0.003	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Mn<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H){1|C<3>}	110.2150	0.000	1	110.2150	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H){1|C<3>}	111.9305	1.611	2	111.9305	2.597	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<5>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Rh<5>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H){1|C<3>}	110.6300	0.923	4	110.5100	0.710	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Rh<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H){1|C<3>}	110.0300	0.000	1	110.5100	0.710	5	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Ru<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H){1|C<3>}	107.5450	0.000	1	107.5450	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|Co<6>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|C<3>}	110.7880	0.235	2	110.7880	0.055	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<5>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|Fe<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H){1|C<3>}	110.0915	0.235	2	110.0915	0.055	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|Mn<6>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H){1|C<3>}	105.9900	0.475	2	105.9900	0.226	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<3>}	N[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Ni<4>,2|C<3>}	106.6900	0.000	1	106.6900	0.000	1	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<3>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Se<2>,2|C<3>}	111.1025	0.295	2	111.1025	0.087	2	109.5992	3.675	227	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]H)2(Br){1|C<4>}	111.5400	0.837	2	111.5400	0.701	2	110.9800	1.291	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]H)2(Br){1|H<1>}	109.8600	0.000	1	109.8600	0.000	1	110.9800	1.291	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]H)(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|B<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|Cl<1>,1|B<3>}	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]H)(Cl){1|C<4>,2|O<2>}	110.2710	0.000	1	110.2710	0.000	1	110.2710	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:F-1:	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F)	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|F<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F){1|C<4>}	108.9370	0.000	1	108.9370	0.000	1	108.9370	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	112.1840	0.000	1	112.1840	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|I<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	112.8830	0.000	1	112.8830	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.7940	0.511	2	112.6340	0.126	5	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.6860	0.088	2	112.6340	0.126	5	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.2100	0.000	1	112.6340	0.126	5	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	111.1750	0.000	1	111.1750	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<3>}	109.9733	0.344	3	111.0578	7.127	45	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	111.1352	2.748	42	111.0578	7.127	45	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	111.9407	0.213	3	111.9407	0.045	3	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,3|C<4>}	112.4460	0.000	1	112.4460	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	112.4410	0.000	1	112.4410	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|P<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	112.0255	0.100	2	112.2442	0.060	6	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|P<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	112.3535	0.221	4	112.2442	0.060	6	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.5131	1.243	49	111.9772	2.194	287	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	111.8669	1.504	238	111.9772	2.194	287	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	111.1370	0.389	5	111.1370	0.151	5	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	112.1020	0.000	1	112.1020	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	111.9380	0.000	1	111.9380	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	111.2720	1.935	2	111.2720	3.743	2	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|H<1>}	111.5423	1.418	10	111.5423	2.010	10	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]N)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]N){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|N<3>}	112.1145	0.265	2	112.1145	0.070	2	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]P)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]P){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|P<4>}	112.2247	0.893	3	112.2247	0.797	3	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|S<4>}	112.8350	0.000	1	112.8350	0.000	1	111.8619	2.696	376	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)2(I){1|B<4>}	112.0390	0.000	1	112.0390	0.000	1	111.9394	1.507	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I){1|C<4>,2|N<2>}	111.2560	0.000	1	111.2560	0.000	1	111.9394	1.507	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)2(I){1|C<4>}	112.9235	1.303	2	112.9235	1.698	2	111.9394	1.507	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)2(I){1|H<1>}	110.5550	0.000	1	110.5550	0.000	1	111.9394	1.507	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	112.4690	0.000	1	112.4690	0.000	1	112.5233	0.002	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	112.5670	0.000	1	112.5670	0.000	1	112.5233	0.002	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){2|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	112.5340	0.000	1	112.5340	0.000	1	112.5233	0.002	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br){1|H<1>,2|C<3>}	112.6300	0.000	1	112.6300	0.000	1	112.6300	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H){3|C<3>}	113.6240	0.000	1	113.6240	0.000	1	114.0034	0.055	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	114.2410	0.000	1	114.0983	0.013	4	114.0034	0.055	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	114.1150	0.000	1	114.0983	0.013	4	114.0034	0.055	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	114.0185	0.071	2	114.0983	0.013	4	114.0034	0.055	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){3|C<3>}	111.1910	0.000	1	111.1910	0.000	1	111.4123	0.213	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(Br){1|C<3>}	111.5230	0.594	2	111.5230	0.353	2	111.4123	0.213	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C){3|C<3>}	111.5940	0.000	1	111.5940	0.000	1	111.5940	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(Cl){1|C<3>}	111.5880	0.076	2	111.5253	0.015	3	111.5253	0.015	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)2(Cl){1|C<3>}	111.4000	0.000	1	111.5253	0.015	3	111.5253	0.015	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]B[5a]C[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]B[5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|N<3>,1|N<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	111.5610	0.908	2	111.5610	0.824	2	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H){1|O<2>,2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	112.3660	1.171	2	112.4669	0.717	8	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H){2|H<1>,3|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	112.6955	1.026	4	112.4669	0.717	8	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	112.1105	0.073	2	112.4669	0.717	8	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[3])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[3])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	112.1890	0.000	2	112.1890	0.000	2	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	112.3385	0.327	2	112.2663	0.069	3	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	112.1220	0.000	1	112.2663	0.069	3	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.7737	0.362	7	112.2132	2.822	15	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.4040	0.323	3	112.2132	2.822	15	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	113.3380	0.000	1	112.2132	2.822	15	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	106.3170	0.000	1	112.2132	2.822	15	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	112.3050	0.271	3	112.2132	2.822	15	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	112.3326	0.371	7	112.3326	0.137	7	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|I<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	112.5597	0.563	7	112.5597	0.317	7	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	112.8830	0.000	1	112.8830	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.3598	1.122	56	112.0070	2.707	109	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.5827	0.356	3	112.0070	2.707	109	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	111.4462	2.120	45	112.0070	2.707	109	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	112.7566	0.207	5	112.0070	2.707	109	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]Pd)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pd<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]Pd)(C[5a]N[5a]H)(H){1|C<3>}	112.5480	0.000	1	112.5480	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Co<6>,1|C<4>}	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Co<6>}	111.8770	0.051	2	111.8770	0.003	2	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<5>,1|C<3>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>,1|N<3>}	111.9410	0.091	3	111.9410	0.008	3	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<4>,1|N<2>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|Cu<4>}	110.9080	0.000	1	110.9080	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Fe<5>,1|C<3>}	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>,1|N<3>}	108.0960	0.000	1	107.9910	0.022	2	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Fe<6>,1|C<3>}	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>,1|N<3>}	107.8860	0.000	1	107.9910	0.022	2	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|C<3>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Ir<6>,1|C<3>,1|N<3>}	112.0210	0.000	1	112.0210	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|H<1>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ir<6>}	110.4040	0.000	1	110.4040	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<5>,1|C<3>}	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Mn<5>,2|C<3>}	107.4720	0.460	2	107.4720	0.211	2	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<6>,1|C<3>}	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Mn<6>,1|C<3>,1|N<3>}	111.4820	0.000	1	111.4820	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ni<6>,1|H<1>}	N[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ni<6>}	106.9930	0.000	1	106.9930	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<6>,1|C<3>}	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<6>,1|C<3>,1|N<3>}	112.4820	0.000	1	112.4490	0.184	5	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<7>,1|C<3>}	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<7>,1|C<3>,1|N<3>}	112.4408	0.494	4	112.4490	0.184	5	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]P[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<5>}	N[5a](N[5a]C[5a]P[5])(C[5a]C[5a]H){1|N<3>,2|H<1>,3|O<2>}	C[5a](C[5a]N[5a]H)2(H){1|P<5>}	112.0240	0.000	1	112.0240	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>,1|N<3>}	111.9070	0.000	1	111.9070	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|C<3>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>,1|N<3>}	111.9882	0.898	5	111.9882	0.806	5	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|H<1>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Pt<4>}	109.8090	0.195	4	110.1004	0.453	5	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<6>,1|H<1>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Pt<6>}	111.2660	0.000	1	110.1004	0.453	5	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|C<3>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>,1|N<3>}	110.2180	0.000	1	110.2180	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|H<1>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ru<6>}	108.3353	2.642	3	108.3353	6.979	3	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ti<10>,1|H<1>}	N[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ti<10>}	111.4310	0.000	1	111.4310	0.000	1	111.8390	2.778	191	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(I){1|C<3>}	112.1790	0.000	1	112.1790	0.000	1	112.1790	0.000	1	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|H<1>}	111.3490	0.000	1	111.3490	0.000	1	111.5517	0.444	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|S<2>}	111.6530	0.909	2	111.6530	0.827	2	111.5517	0.444	3	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<4>,1|I<1>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I){1|I<1>}	111.0543	0.375	3	111.0543	0.141	3	110.8632	0.368	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I){1|C<3>}	110.5765	0.957	2	110.5765	0.915	2	110.8632	0.368	5	110.8031	3.525	1594	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(Br){1|Si<4>,1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Br)(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|N<2>}	118.2980	0.000	1	118.2980	0.000	1	118.2980	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(Br)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(Br){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br){3|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	111.5000	0.000	1	111.5000	0.000	1	111.5000	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br)	N[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]Br)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]N[5a]Cl)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(Cl){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C){1|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]N[5a]Cl)(O[5a]C[5a]){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>}	111.0960	0.000	1	111.0960	0.000	1	111.0960	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(Cl){2|H<1>}	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC){1|H<1>}	113.2390	0.000	1	113.2390	0.000	1	113.2390	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|N<2>,2|N<3>}	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	109.3570	0.000	1	109.3570	0.000	1	109.3570	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|C<3>,1|N<3>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	113.4215	0.035	2	113.4215	0.001	2	115.3769	1.886	7	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|S<2>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	116.1000	0.720	2	116.1000	0.518	2	115.3769	1.886	7	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|S<2>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){3|C<3>}	116.1983	0.198	3	116.1983	0.039	3	115.3769	1.886	7	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	109.7590	0.000	1	109.7590	0.000	1	109.9603	0.508	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	109.3730	0.000	1	109.3730	0.000	1	109.9603	0.508	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N){1|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	111.4910	0.000	1	111.4910	0.000	1	109.9603	0.508	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	110.1450	0.380	2	109.8724	0.476	14	109.9603	0.508	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	109.8269	0.730	12	109.8724	0.476	14	109.9603	0.508	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	110.2050	0.089	2	110.2050	0.008	2	109.9603	0.508	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|C<3>,2|F<1>}	116.1710	0.000	1	116.1710	0.000	1	116.7575	0.609	13	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	116.8332	0.605	4	116.8332	0.367	4	116.7575	0.609	13	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	116.7929	0.913	8	116.7929	0.834	8	116.7575	0.609	13	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN){1|C<4>}	111.1860	0.000	1	111.1860	0.000	1	110.9695	0.094	2	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|N<2>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN){1|H<1>}	110.7530	0.000	1	110.7530	0.000	1	110.9695	0.094	2	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:P-3:S[5a]-2:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a]){1|N<3>}	117.7485	0.532	2	117.7485	0.284	2	117.7485	0.284	2	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	113.5230	1.729	3	113.5230	2.990	3	113.5230	2.990	3	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a]){1|H<1>,3|C<3>}	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>}	113.3730	0.000	1	113.3730	0.000	1	111.8643	0.649	6	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CC)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CC){1|H<1>}	111.4795	0.354	4	111.4795	0.125	4	111.8643	0.649	6	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|S<4>}	111.8950	0.000	1	111.8950	0.000	1	111.8643	0.649	6	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO){1|C<4>}	112.2910	0.000	1	112.2910	0.000	1	111.7440	0.598	2	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(NN){1|C<4>}	111.1970	0.000	1	111.1970	0.000	1	111.7440	0.598	2	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	109.5825	0.711	12	109.5825	0.506	12	109.5377	0.490	13	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|H<1>}	109.0000	0.000	1	109.0000	0.000	1	109.5377	0.490	13	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN){2|C<3>}	113.2570	0.000	1	113.3970	0.056	3	113.3970	0.056	3	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN){2|C<3>}	113.2650	0.000	1	113.3970	0.056	3	113.3970	0.056	3	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|C<2>,1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN){2|C<3>}	113.6690	0.000	1	113.3970	0.056	3	113.3970	0.056	3	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>}	112.3810	0.269	2	112.3810	0.072	2	112.3420	0.041	3	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CC)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(CC){1|C<3>}	112.2640	0.000	1	112.2640	0.000	1	112.3420	0.041	3	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|O<2>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|C<3>}	108.9450	0.000	1	108.9450	0.000	1	108.9450	0.000	1	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5,5]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[5a]C[5,5]N[5a])(C[5a]C[5a]H){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	109.4920	0.120	2	109.4920	0.014	2	110.0660	0.422	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	109.7510	0.099	2	110.1486	0.567	11	110.0660	0.422	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	110.2370	0.812	9	110.1486	0.567	11	110.0660	0.422	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	109.6820	0.000	1	109.7435	0.008	2	110.0660	0.422	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	109.8050	0.000	1	109.7435	0.008	2	110.0660	0.422	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	110.2870	0.506	4	110.2870	0.256	4	110.0660	0.422	19	111.9086	8.167	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5,5a]C)(N[5a]C[5,5a])(Br)	N[5a](C[5,5a]N[5,5a]O[5])(C[5a]C[5a]Br)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO)	C[5a](C[5a]N[5,5a]C)(N[5a]C[5,5a])(Br){1|C<4>,1|O<2>}	N[5a](C[5,5a]N[5,5a]O[5])(C[5a]C[5a]Br){1|C<3>,2|C<4>}	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>}	113.6190	0.000	1	113.6190	0.000	1	113.6190	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(Br)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(Br){4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	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>}	114.1675	1.242	2	114.1675	1.544	2	114.1675	1.544	2	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){2|C<4>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO){1|C<4>}	113.2247	0.456	3	113.2247	0.208	3	112.5406	0.513	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN){1|C<4>}	111.8020	0.008	2	111.8020	0.000	2	112.5406	0.513	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO){1|C<4>}	112.2530	0.000	2	112.2530	0.000	2	112.5406	0.513	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]Ni)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(Cl){1|Ni<4>,1|C<4>}	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]Ni)(COO){1|C<4>}	112.9480	0.000	1	112.9480	0.000	1	112.9480	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(H){4|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H){1|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>}	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[6a]-3:N[5a,6]-3:C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H){4|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>}	112.8653	0.101	3	112.8653	0.010	3	113.1282	0.283	4	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[6a]-3:N[5a,6]-3:C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]C[5a]H){4|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>}	113.9170	0.000	1	113.9170	0.000	1	113.1282	0.283	4	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|C<4>,3|C<3>}	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	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>}	112.3830	0.000	1	112.3830	0.000	1	111.9760	0.141	3	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|C<4>,3|C<3>}	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	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>}	111.7725	0.182	2	111.7725	0.033	2	111.9760	0.141	3	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|N<2>,3|C<3>}	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>}	113.5365	1.682	2	113.5365	2.830	2	113.0620	0.999	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	113.2200	0.884	2	113.2200	0.781	2	113.0620	0.999	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|O<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,2|C<3>}	112.6340	0.000	1	112.6340	0.000	1	113.0620	0.999	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){3|C<3>}	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>}	112.2250	0.000	1	112.2250	0.000	1	113.0620	0.999	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|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|C<4>,2|H<1>,4|C<3>}	112.3220	0.000	1	112.8543	0.213	3	112.9698	0.324	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|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){3|H<1>,4|C<3>}	113.1205	0.026	2	112.8543	0.213	3	112.9698	0.324	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|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>}	112.5220	0.000	1	112.5220	0.000	1	112.9698	0.324	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){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>}	113.7640	0.000	1	113.7640	0.000	1	112.9698	0.324	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5]C[5]N[5])(N[5a]C[5a]Cu)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Cu<4>,1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<4>,1|C<3>}	C[5a](C[5]C[5]N[5])(N[5a]C[5a]Cu)(C[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>}	108.6130	0.000	1	108.6130	0.000	1	108.6130	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>,2|C<3>}	110.4570	0.000	1	110.4570	0.000	1	110.4570	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,3|C<3>}	111.8450	0.000	1	110.3620	4.004	3	111.2719	1.614	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|C<4>}	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>}	108.0860	0.000	1	110.3620	4.004	3	111.2719	1.614	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|C<4>}	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>}	111.1550	0.000	1	110.3620	4.004	3	111.2719	1.614	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	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>}	111.0290	0.000	1	111.0290	0.000	1	111.2719	1.614	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,3|H<1>}	111.2880	0.000	1	111.2880	0.000	1	111.2719	1.614	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>,1|C<4>}	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>}	112.3290	0.000	1	112.0110	0.058	4	111.2719	1.614	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>,1|C<4>}	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>}	111.9050	0.138	3	112.0110	0.058	4	111.2719	1.614	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	110.5780	0.000	1	110.5780	0.000	1	111.0564	1.216	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[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>}	110.0630	0.000	1	110.0630	0.000	1	111.0564	1.216	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	110.8490	0.034	2	110.8490	0.001	2	111.0564	1.216	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>}	112.9430	0.000	1	112.9430	0.000	1	111.0564	1.216	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH){1|C<4>}	110.4480	0.000	1	110.4480	0.000	1	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	109.4998	0.310	5	109.4690	0.639	47	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	109.4653	0.841	42	109.4690	0.639	47	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|H<1>}	109.4510	0.000	1	109.4510	0.000	1	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|S<2>}	109.8300	0.000	1	109.8300	0.000	1	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	109.1225	0.586	2	109.1225	0.344	2	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	109.8860	0.140	2	109.8860	0.020	2	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|N<3>}	110.4110	0.000	1	110.4110	0.000	1	109.5127	0.597	55	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	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>}	111.3940	0.000	1	111.3940	0.000	1	111.3940	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<4>}	109.4630	0.000	1	109.4630	0.000	1	108.2615	1.520	12	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|C<4>}	107.7203	1.065	3	107.7203	1.134	3	108.2615	1.520	12	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|H<1>}	109.5050	0.000	1	109.5050	0.000	1	108.2615	1.520	12	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|H<1>}	108.1317	1.391	3	108.1317	1.936	3	108.2615	1.520	12	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(CHN){1|H<1>}	107.4490	0.574	3	107.4490	0.330	3	108.2615	1.520	12	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|Cu<5>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<3>}	110.2670	0.000	1	110.2670	0.000	1	108.2615	1.520	12	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Cu<6>,1|H<1>,2|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<6>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(C[5]N[5]2){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	105.9930	0.000	1	105.9930	0.000	1	105.7765	0.094	2	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Ni<6>,1|H<1>,2|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(C[5]N[5]2){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	105.5600	0.000	1	105.5600	0.000	1	105.7765	0.094	2	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[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])(H){4|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){2|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>}	111.6530	0.000	1	111.6530	0.000	1	111.6530	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:P-3:	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(PC[5]2)	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H){1|Co<5>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Co<5>,1|P<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(PC[5]2){1|C<4>}	107.0700	0.000	1	107.0700	0.000	1	107.0700	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	111.9350	0.000	1	111.9350	0.000	1	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	112.5210	0.000	1	112.5210	0.000	1	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<4>}	111.9420	0.000	1	111.9420	0.000	1	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	111.6460	0.548	3	111.6460	0.300	3	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	112.5200	0.000	1	112.5200	0.000	1	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|S<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO){1|C<4>}	112.9020	0.000	1	112.9020	0.000	1	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|S<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	112.3593	0.331	3	112.3593	0.110	3	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CC[6a]O){1|C<3>}	112.2135	0.424	2	112.2135	0.179	2	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|H<1>}	112.0680	0.068	2	112.0680	0.005	2	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|S<4>}	113.3840	0.000	1	113.3840	0.000	1	112.2364	0.283	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){1|C<4>,2|H<1>,2|N<3>}	111.7000	0.000	1	111.7000	0.000	1	110.7230	2.529	4	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<2>,1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){2|H<1>,2|N<3>}	108.3520	0.000	1	110.3973	3.157	3	110.7230	2.529	4	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){2|N<3>,3|H<1>}	111.4200	0.195	2	110.3973	3.157	3	110.7230	2.529	4	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>}	111.6455	0.409	2	111.6455	0.168	2	110.7957	3.782	10	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<4>,1|S<4>,2|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|S<4>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S){1|C<4>,1|N<2>,1|N<3>}	112.1573	0.290	3	112.1573	0.084	3	110.7957	3.782	10	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,1|N<3>,3|H<1>}	108.0377	0.087	3	108.8843	2.872	4	110.7957	3.782	10	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,2|H<1>,2|N<3>}	111.4240	0.000	1	108.8843	2.872	4	110.7957	3.782	10	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2{1|C<3>,1|N<2>,2|H<1>}	112.6570	0.000	1	112.6570	0.000	1	110.7957	3.782	10	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	111.9230	0.000	1	111.9230	0.000	1	112.2791	0.706	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	112.8432	0.356	9	112.8432	0.127	9	112.2791	0.706	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|H<1>,2|C<3>,2|F<1>}	111.4923	0.757	6	111.4923	0.573	6	112.2791	0.706	16	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO){1|C<4>,2|C<3>}	110.2835	0.103	2	110.2835	0.011	2	111.0307	0.611	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>,1|N<2>}	110.8500	0.000	1	110.8500	0.000	1	111.0307	0.611	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(NCO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	112.0170	0.100	3	112.0170	0.010	3	111.0307	0.611	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(NOO){1|C<4>}	110.6027	0.347	3	110.6027	0.120	3	111.0307	0.611	9	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H){1|C<3>,1|C<4>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	111.6360	0.000	1	111.6360	0.000	1	111.6360	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(H)	N[5a](N[5a,5a]N[5a,5a]C[5a])(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](C[5a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(H){4|C<3>}	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H){1|N<2>,3|C<3>}	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>}	113.6380	0.000	1	113.6380	0.000	1	113.6380	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	111.1305	0.091	2	111.1305	0.008	2	111.1305	0.008	2	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	114.4920	0.000	1	114.1365	0.253	2	113.7944	0.110	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	113.7810	0.000	1	114.1365	0.253	2	113.7944	0.110	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	113.6840	0.000	1	113.6870	0.020	3	113.7944	0.110	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	113.6885	0.199	2	113.6870	0.020	3	113.7944	0.110	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	113.4850	0.000	1	113.6135	0.033	2	113.7944	0.110	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	113.7420	0.000	1	113.6135	0.033	2	113.7944	0.110	7	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(H){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	114.0805	0.213	2	114.0805	0.045	2	114.0805	0.045	2	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)2{2|C<4>,3|C<3>}	112.9080	0.000	1	112.9080	0.000	1	112.9080	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	111.9090	0.000	1	111.9090	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO){3|C<3>}	113.5730	0.243	2	113.5730	0.059	2	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	112.3492	0.393	4	112.3492	0.154	4	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){4|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO){1|C<3>}	112.0250	0.000	1	112.0250	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<3>}	112.2000	0.000	1	112.2000	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O){1|C<3>}	112.1770	0.000	1	112.1770	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	113.1150	0.000	1	113.1150	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	113.4080	0.000	1	113.0598	0.342	4	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	113.6990	0.000	1	113.0598	0.342	4	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	112.5660	0.098	2	113.0598	0.342	4	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)2(CCH){1|C<3>}	113.3490	0.000	1	113.3490	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)2(CHO){1|C<3>}	112.7300	0.000	1	112.7300	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)2(COO){1|C<3>}	112.1690	0.000	1	112.1690	0.000	1	112.6920	0.386	18	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,1|O<1>,2|C<4>}	111.9810	0.000	1	111.7932	0.184	5	111.7932	0.184	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,2|C<4>,2|O<1>}	111.7893	0.579	3	111.7932	0.184	5	111.7932	0.184	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,2|C<4>,2|O<1>}	111.6170	0.000	1	111.7932	0.184	5	111.7932	0.184	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(C[5a]N[5a]H){1|N<2>,2|C<3>}	112.5940	0.000	1	112.5940	0.000	1	112.5940	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	112.3840	0.000	1	112.3840	0.000	1	113.2897	0.437	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	113.6380	0.000	1	113.6380	0.000	1	113.2897	0.437	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>}	112.5620	0.000	1	112.5620	0.000	1	113.2897	0.437	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	113.7180	0.286	3	113.7180	0.082	3	113.2897	0.437	6	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH){1|C<3>}	112.7740	0.000	1	112.7740	0.000	1	111.5340	1.213	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(NCS)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)2(NCS){1|C<3>}	111.8680	0.000	1	111.8680	0.000	1	111.5340	1.213	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)2(NHH){1|C<3>}	112.2680	0.000	1	112.2680	0.000	1	111.5340	1.213	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)2(NOO){1|C<3>}	110.3800	0.013	2	110.3800	0.000	2	111.5340	1.213	5	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	112.7873	0.172	4	112.7873	0.029	4	112.7873	0.029	4	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:I-1:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(I)	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]I)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(I){1|S<2>,3|C<3>}	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]I){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>}	113.8035	0.814	2	113.8035	0.662	2	113.8035	0.662	2	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:I-1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(I)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(I){1|S<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]I){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>}	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(I)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(I){4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I){1|H<1>,3|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>}	114.2892	0.547	4	114.2892	0.299	4	114.2892	0.299	4	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I)	N[5a](C[5a]C[5a]I)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]I)(N[5a]C[5a]C){2|N<3>}	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO){1|C<4>}	110.8220	0.031	2	110.8220	0.001	2	110.8220	0.001	2	111.3324	3.599	235	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:Cl-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:P-4:	C[5a](C[5a]N[5a,6a]P)(N[5a]C[5a,6a])(Cl)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Cl)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2O)	C[5a](C[5a]N[5a,6a]P)(N[5a]C[5a,6a])(Cl){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Cl){1|H<1>,1|P<4>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2O){1|H<1>,2|C<3>}	114.7100	0.000	1	114.7100	0.000	1	114.7100	0.000	1	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){2|C<4>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C){2|C<4>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO){1|C<4>}	112.1040	0.000	1	112.1040	0.000	1	112.1040	0.000	1	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|H<1>,2|C<3>}	112.5100	0.000	1	112.5100	0.000	1	112.7380	0.104	2	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|S<2>,2|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.9660	0.000	1	112.9660	0.000	1	112.7380	0.104	2	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>}	111.1397	0.279	3	111.1397	0.078	3	110.4768	2.336	11	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO){1|H<1>}	110.9320	0.000	1	110.9320	0.000	1	110.4768	2.336	11	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH){1|H<1>}	110.3860	0.000	1	110.3860	0.000	1	110.4768	2.336	11	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	110.5767	1.118	3	110.5767	1.251	3	110.4768	2.336	11	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H){1|H<1>}	111.3290	0.000	1	111.3290	0.000	1	110.4768	2.336	11	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3){1|H<1>}	111.2020	0.000	1	111.2020	0.000	1	110.4768	2.336	11	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>,1|V<6>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|V<6>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH){1|H<1>}	106.2470	0.000	1	106.2470	0.000	1	110.4768	2.336	11	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN){1|C<4>,2|C<3>}	110.9980	0.000	1	110.9980	0.000	1	109.0296	10.665	5	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHHN){1|H<1>}	104.9400	0.000	1	104.9400	0.000	1	109.0296	10.665	5	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Fe<6>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH){1|H<1>}	106.0410	0.000	1	106.0410	0.000	1	109.0296	10.665	5	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	111.7740	0.000	1	111.7740	0.000	1	109.0296	10.665	5	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS){3|C<3>}	111.3950	0.000	1	111.3950	0.000	1	109.0296	10.665	5	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|C<4>}	111.8402	0.789	4	111.8402	0.623	4	112.0201	0.526	7	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CC3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CC3){1|H<1>}	113.0690	0.000	1	113.0690	0.000	1	112.0201	0.526	7	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CC[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CC[5a]HH){1|H<1>}	111.8555	0.039	2	111.8555	0.002	2	112.0201	0.526	7	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2H)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2H){1|O<2>,3|C<4>,3|H<1>}	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H)	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H){1|H<1>,6|C<3>}	112.6864	0.314	7	112.6864	0.098	7	112.6864	0.098	7	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH){3|C<3>}	113.7280	0.000	1	113.7280	0.000	1	114.3895	0.261	4	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	114.5350	0.407	2	114.5350	0.166	2	114.3895	0.261	4	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	114.7600	0.000	1	114.7600	0.000	1	114.3895	0.261	4	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CF3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(CF3){1|C<3>}	112.0590	0.000	1	112.0590	0.000	1	111.7295	5.098	4	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(CH3){1|C<3>}	113.3930	0.000	1	113.2050	0.071	2	111.7295	5.098	4	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(CH3){1|C<3>}	113.0170	0.000	1	113.2050	0.071	2	111.7295	5.098	4	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|Ru<6>,1|H<1>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CH3){1|Ru<6>}	108.4490	0.000	1	108.4490	0.000	1	111.7295	5.098	4	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,1|S<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO){1|C<3>}	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	111.7037	4.348	44	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:3:6:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-6:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)2(SF5)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|S<6>}	C[5a](C[5a]N[5a]H)2(SF5){1|H<1>}	110.4467	0.110	3	110.4467	0.012	3	110.4467	0.012	3	110.4467	0.012	3	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	3:4:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5]N[5]2H)(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5]N[5]2H)(N[5a]N[5a]){1|C<3>,4|C<4>}	110.6020	0.000	1	110.6020	0.000	1	110.6020	0.000	1	110.6020	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	B[5,5]-4:C[5a]-3:S[5a]-2:	C[5a](C[5a]B[5,5]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[5a]B[5,5]S[5a])(N[5a]C[5a])(H){1|H<1>,1|N<4>,2|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,3|C<4>}	117.7190	0.000	1	117.7190	0.000	1	117.7190	0.000	1	113.1720	22.470	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	C[5a](C[6]C[6,6a]C[6]O)(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(H){2|C<3>,2|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<4>}	C[5a](C[6]C[6,6a]C[6]O)(C[5a]N[5a]H)(S[5a]C[5a]){1|O<1>,1|O<2>,3|C<3>}	116.8040	0.000	1	116.8040	0.000	1	116.8040	0.000	1	113.1720	22.470	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|H<1>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C){1|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	109.3000	0.000	1	109.3000	0.000	1	109.3000	0.000	1	113.1720	22.470	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	108.8650	0.000	1	108.8650	0.000	1	108.8650	0.000	1	113.1720	22.470	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|Fe<10>,1|H<1>,3|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)2{2|C<3>,3|C<4>}	113.2138	0.455	5	113.2138	0.207	5	113.2138	0.207	5	113.3252	0.223	9	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:1:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>}	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<3>}	113.4645	0.522	4	113.4645	0.272	4	113.4645	0.272	4	113.3252	0.223	9	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:Cl-1:	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(Cl)	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|Cl<1>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(Cl)	108.8850	0.000	1	108.8850	0.000	1	108.8850	0.000	1	108.8850	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	108.8410	0.397	6	108.8410	0.158	6	108.8410	0.158	6	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	109.0696	0.351	18	109.0696	0.123	18	109.0696	0.123	18	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	108.8740	0.000	1	108.8740	0.000	1	108.8740	0.000	1	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|C<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	121.2793	0.227	3	121.2793	0.052	3	121.2793	0.052	3	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-2:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|C<2>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	110.3598	0.499	6	110.3598	0.249	6	110.3598	0.249	6	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	110.6390	0.000	1	110.6390	0.000	1	110.6390	0.000	1	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	110.2595	1.430	2	110.2595	2.046	2	110.2595	2.046	2	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,2|N<2>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,2|N<2>}	127.9900	0.000	1	127.9519	0.174	17	127.9519	0.174	17	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>}	127.9495	0.431	16	127.9519	0.174	17	127.9519	0.174	17	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S-2:	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	113.9070	0.332	2	113.9070	0.110	2	113.9156	0.288	20	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S-2:	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SMo)	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SMo)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SMo)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SMo)	114.0045	0.526	11	114.0045	0.277	11	113.9156	0.288	20	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S-2:	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SNi)	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SNi)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SNi)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SNi)	113.9882	0.323	6	113.9882	0.105	6	113.9156	0.288	20	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S-2:	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	112.5180	0.000	1	112.5180	0.000	1	113.9156	0.288	20	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<2>,1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	122.9760	0.000	1	122.9760	0.000	1	122.9760	0.000	1	115.4506	56.052	75	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	114.2300	0.000	1	114.2300	0.000	1	114.2300	0.000	1	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	108.9690	0.362	3	108.9690	0.131	3	108.9690	0.131	3	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|H<1>,1|N<3>}	107.9200	0.000	1	109.5502	3.759	5	109.5502	3.759	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|O<2>}	109.1500	0.881	2	109.5502	3.759	5	109.5502	3.759	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	110.7655	2.886	2	109.5502	3.759	5	109.5502	3.759	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	109.8690	0.000	1	109.8690	0.000	1	109.2844	0.441	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	108.4170	0.000	1	108.4170	0.000	1	109.2844	0.441	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	109.3910	0.000	1	109.3910	0.000	1	109.2844	0.441	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	109.3725	0.801	2	109.3725	0.642	2	109.2844	0.441	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN){2|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	109.5960	0.000	1	109.5960	0.000	1	109.5960	0.000	1	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	111.3178	0.670	5	111.3178	0.449	5	111.3178	0.449	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){2|N<2>}	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	111.4557	0.500	6	111.4557	0.250	6	111.4557	0.250	6	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	110.9355	0.636	2	110.9355	0.404	2	110.3048	0.471	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	110.0060	0.253	2	110.0060	0.064	2	110.3048	0.471	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	109.6410	0.000	1	109.6410	0.000	1	110.3048	0.471	5	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC)	N[5a](C[5a]C[5a]O)(S[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC){2|C<4>}	N[5a](C[5a]C[5a]O)(S[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	114.4500	0.000	1	114.4500	0.000	1	114.4500	0.000	1	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S-3:	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe2)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<3>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe2)	112.7860	0.000	1	112.7860	0.000	1	112.7860	0.000	1	110.5754	2.666	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	108.6290	0.000	1	108.6290	0.000	1	109.3810	0.645	3	110.3383	1.105	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	110.2270	0.000	1	110.2270	0.000	1	109.3810	0.645	3	110.3383	1.105	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	109.2870	0.000	1	109.2870	0.000	1	109.3810	0.645	3	110.3383	1.105	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:2:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|C<4>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	111.0563	0.421	4	111.0563	0.177	4	111.0563	0.177	4	110.3383	1.105	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.2818	0.366	8	108.2818	0.134	8	108.2818	0.134	8	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	108.2590	0.000	1	108.2590	0.000	1	108.2590	0.000	1	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	111.7935	0.306	2	111.7935	0.094	2	111.2250	0.385	9	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|H<1>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){2|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	111.7930	0.000	1	111.7930	0.000	1	111.2250	0.385	9	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5])	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5]){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	111.6930	0.000	1	111.6930	0.000	1	111.2250	0.385	9	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP){1|C<3>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H){2|C<3>}	110.9915	0.284	2	110.9915	0.080	2	111.2250	0.385	9	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	110.6563	0.567	3	110.6563	0.321	3	111.2250	0.385	9	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(OC)	N[5a](C[5a]C[5a]O)(O[5a]C[5a])	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(OC){1|H<1>}	N[5a](C[5a]C[5a]O)(O[5a]C[5a]){2|H<1>}	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	113.9057	0.366	3	113.9057	0.134	3	113.9057	0.134	3	110.3455	4.385	21	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CC)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<2>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CC)	108.3350	0.204	2	108.3350	0.041	2	108.5937	0.221	3	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<2>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CN)	109.1110	0.000	1	109.1110	0.000	1	108.5937	0.221	3	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	109.5000	0.000	1	109.5000	0.000	1	109.5000	0.000	1	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5]N[5]O[5])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5]N[5]O[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>}	107.3600	0.000	1	107.3600	0.000	1	107.3600	0.000	1	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a])	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	109.4730	0.000	1	109.4730	0.000	1	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	109.4750	0.000	1	108.6960	0.534	20	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	108.1755	0.128	2	108.6960	0.534	20	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,2|N<2>}	108.0770	0.000	1	108.6960	0.534	20	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	108.6943	0.447	3	108.6960	0.534	20	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	109.5517	0.242	3	108.6960	0.534	20	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	109.2970	0.000	1	108.6960	0.534	20	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	108.4426	0.786	9	108.6960	0.534	20	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	108.3680	0.000	1	108.3680	0.000	1	108.7165	0.517	22	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]N[5a]2)(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]2)(N[5a]O[5a]){2|C<3>}	108.0470	0.000	1	108.0470	0.000	1	108.0470	0.000	1	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	107.5342	0.473	6	107.7182	0.358	8	107.7182	0.358	8	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<3>,1|O<2>}	108.2705	0.759	2	107.7182	0.358	8	107.7182	0.358	8	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	109.6300	0.000	1	109.7900	0.051	2	109.7900	0.051	2	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	109.9500	0.000	1	109.7900	0.051	2	109.7900	0.051	2	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a])	N[5a](C[5a]C[5a]O)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a]){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]O)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a]){1|H<1>,2|N<2>}	111.9240	0.004	2	111.9240	0.000	2	111.9240	0.000	2	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC)	N[5a](C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC){1|S<2>}	N[5a](C[5a]C[5a]S)(S[5a]C[5a]){1|C<2>,1|S<2>}	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	108.8540	2.285	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5]C[5]O[5])(C[5a]N[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CN){1|C<2>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5]C[5]O[5])(C[5a]N[5a]C)(N[5a]N[5a]H){2|C<3>}	108.4920	0.000	1	108.4920	0.000	1	108.4920	0.000	1	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CN){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]H){1|H<1>,2|C<3>}	108.7750	0.000	1	108.7750	0.000	1	108.7750	0.000	1	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	108.8480	0.141	2	108.8480	0.020	2	109.3936	0.165	7	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	109.6670	0.160	4	109.6670	0.026	4	109.3936	0.165	7	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){2|C<3>,2|H<1>}	109.3910	0.000	1	109.3910	0.000	1	109.3936	0.165	7	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	110.0890	0.146	2	110.0890	0.021	2	110.0890	0.021	2	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|N<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	109.0200	0.401	3	109.0200	0.161	3	109.0200	0.161	3	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CN)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CN){3|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){2|C<3>,2|H<1>}	113.9390	0.000	1	113.9390	0.000	1	113.9390	0.000	1	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(OH){3|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,5|C<3>}	109.1910	0.000	1	109.1910	0.000	1	109.1910	0.000	1	109.5869	1.601	16	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:2:	3:4:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[3]-4:N[5a]-2:	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(C[3]C[3]2H)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN){1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	C[5a](C[5a]N[5a]N)(C[3]C[3]2H)(N[5a]O[5a]){4|H<1>}	109.8490	0.000	1	109.8490	0.000	1	109.8490	0.000	1	109.8490	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC){1|N<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<3>}	118.0535	0.064	2	118.0535	0.004	2	117.3087	1.666	3	115.1395	19.932	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|C<3>}	115.8190	0.000	1	115.8190	0.000	1	117.3087	1.666	3	115.1395	19.932	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:S-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	108.6320	0.000	1	108.6320	0.000	1	108.6320	0.000	1	115.1395	19.932	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	108.3432	0.168	4	108.3432	0.028	4	108.3432	0.028	4	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	123.2170	0.000	1	123.2170	0.000	1	122.8448	0.059	5	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	122.7220	0.000	1	122.7220	0.000	1	122.8448	0.059	5	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a]){1|N<3>,3|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]O[5a]){1|O<2>,2|C<3>}	122.7617	0.173	3	122.7617	0.030	3	122.8448	0.059	5	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|C<4>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	121.8760	0.000	1	121.9630	0.015	2	121.9630	0.015	2	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){3|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	122.0500	0.000	1	121.9630	0.015	2	121.9630	0.015	2	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){4|C<3>}	126.1285	0.110	2	126.1285	0.012	2	126.1285	0.012	2	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a]){1|C<3>,1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(O[5a]N[5a]){1|N<2>,2|C<3>}	127.8368	0.451	5	127.8368	0.203	5	127.8368	0.203	5	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-2:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(SS)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(SS){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC){1|C<3>}	115.6540	0.000	1	115.6540	0.000	1	115.6540	0.000	1	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(SAu)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]S)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SAu)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(SAu){1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]S){1|S<2>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SAu){1|S<2>}	116.5980	1.165	2	116.5980	1.358	2	116.1900	0.528	5	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(SNi)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]S)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SNi)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(SNi){1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]S){1|S<2>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SNi){1|S<2>}	115.9180	0.314	3	115.9180	0.099	3	116.1900	0.528	5	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<3>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<3>,3|C<3>}	122.9040	0.000	1	122.9040	0.000	1	122.9040	0.000	1	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	122.7890	0.000	1	122.7890	0.000	1	122.7890	0.000	1	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|Br<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,3|C<3>}	123.1730	0.000	1	123.2903	0.025	3	123.5603	0.251	7	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	123.3490	0.171	2	123.2903	0.025	3	123.5603	0.251	7	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|Br<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	124.4520	0.000	1	123.7627	0.358	4	123.5603	0.251	7	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	124.0480	0.000	1	123.7627	0.358	4	123.5603	0.251	7	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|N<2>,1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>}	123.4240	0.000	1	123.7627	0.358	4	123.5603	0.251	7	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|C<3>}	123.1270	0.000	1	123.7627	0.358	4	123.5603	0.251	7	120.9146	35.858	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-3:	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<3>}	109.3665	0.001	2	109.3665	0.000	2	109.2793	0.023	3	112.0826	15.064	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-3:	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<4>}	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<4>}	109.1050	0.000	1	109.1050	0.000	1	109.2793	0.023	3	112.0826	15.064	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H){1|C<3>}	116.2420	0.000	1	116.2420	0.000	1	116.2420	0.000	1	112.0826	15.064	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|H<1>}	108.9980	0.000	1	108.9980	0.000	1	108.9980	0.000	1	112.0826	15.064	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC){1|C<4>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	117.2530	0.000	1	117.2530	0.000	1	117.0095	0.119	2	112.0826	15.064	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH){1|C<4>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	116.7660	0.000	1	116.7660	0.000	1	117.0095	0.119	2	112.0826	15.064	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S){3|C<3>}	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO){1|C<3>}	109.5640	0.000	1	109.5640	0.000	1	109.5640	0.000	1	112.0826	15.064	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(OS)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(OS){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]O){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN){1|C<3>}	113.0380	0.000	1	113.0380	0.000	1	113.0380	0.000	1	113.6182	15.259	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH){1|C<3>}	118.3230	0.000	1	118.3230	0.000	1	117.6245	0.976	2	113.6182	15.259	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O){1|C<4>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3){1|C<3>}	116.9260	0.000	1	116.9260	0.000	1	117.6245	0.976	2	113.6182	15.259	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH){1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]N[5a]H){1|C<4>}	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH){1|H<1>}	109.9310	0.000	1	109.9310	0.000	1	109.9310	0.000	1	113.6182	15.259	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]S)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC){1|C<4>}	N[5a](C[5a]C[5a]S)(C[5a]O[5a]C){1|C<4>}	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3){1|C<4>}	109.8730	0.000	1	109.8730	0.000	1	109.8730	0.000	1	113.6182	15.259	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	110.7460	0.000	1	110.7460	0.000	1	110.7460	0.000	1	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){1|Ni<6>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|Ni<6>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]C)(H){1|H<1>}	109.7900	0.371	3	109.7900	0.138	3	109.7900	0.138	3	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Br<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br){1|C<3>}	112.3520	0.356	4	112.3520	0.126	4	112.3520	0.126	4	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Cl){1|C<3>}	112.0035	0.257	2	112.0035	0.066	2	112.0035	0.066	2	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	113.1351	0.381	11	113.4173	0.277	28	113.4118	0.268	29	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	113.5999	0.536	17	113.4173	0.277	28	113.4118	0.268	29	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){3|C<3>}	113.2580	0.000	1	113.2580	0.000	1	113.4118	0.268	29	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|I<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	110.3590	0.000	1	110.3590	0.000	1	110.3590	0.000	1	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	111.7250	0.000	1	111.7250	0.000	1	110.9800	1.110	2	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a]){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	110.2350	0.000	1	110.2350	0.000	1	110.9800	1.110	2	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]N)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|Ir<6>,1|C<3>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|Ir<6>,1|C<3>,1|N<3>}	112.8440	0.000	1	112.8440	0.000	1	112.8440	0.000	1	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,1|N<2>,1|N<3>}	113.0140	0.000	1	113.0140	0.000	1	113.0187	1.136	3	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|H<1>,2|C<3>}	111.9550	0.000	1	111.9550	0.000	1	113.0187	1.136	3	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|S<4>}	114.0870	0.000	1	114.0870	0.000	1	113.0187	1.136	3	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	N[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH){1|C<3>,1|C<4>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]O){2|H<1>,3|C<3>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	113.0355	0.773	2	113.0355	0.597	2	112.7926	0.670	8	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	112.2660	0.000	1	112.2660	0.000	1	112.7926	0.670	8	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	111.8635	0.049	2	112.1463	0.241	3	112.7926	0.670	8	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O){2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	112.7120	0.000	1	112.1463	0.241	3	112.7926	0.670	8	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	113.7825	0.033	2	113.7825	0.001	2	112.7926	0.670	8	112.7681	1.334	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]N[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(CN){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]N[5a]C)(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	109.8115	0.414	2	109.8115	0.171	2	109.8115	0.171	2	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	109.2570	0.000	1	109.2570	0.000	1	109.2570	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<2>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC){1|H<1>}	110.3922	0.718	6	110.3922	0.515	6	110.5594	0.313	13	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<4>}	110.3180	0.000	1	110.3180	0.000	1	110.5594	0.313	13	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<2>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|H<1>}	110.8420	0.000	1	110.8420	0.000	1	110.5594	0.313	13	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|N<2>}	111.1480	0.000	1	111.1480	0.000	1	110.5594	0.313	13	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<3>}	110.6527	0.405	4	110.6527	0.164	4	110.5594	0.313	13	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(CN){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	108.7820	0.000	1	108.7820	0.000	1	108.7820	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Li)(C[5a]N[5a]C)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|Li<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|Li<4>,1|C<2>}	C[5a](N[5a]C[5a]Li)(C[5a]N[5a]C)(CN){1|C<4>}	109.1310	0.484	2	109.2930	0.141	5	109.2930	0.141	5	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Li)(C[5a]N[5a]C)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|Li<5>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|Li<5>,1|C<2>}	C[5a](N[5a]C[5a]Li)(C[5a]N[5a]C)(CN){1|C<4>}	109.4010	0.349	3	109.2930	0.141	5	109.2930	0.141	5	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	109.9830	0.000	1	109.9830	0.000	1	109.9830	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CN)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CN){2|C<3>}	114.5830	0.000	1	114.5830	0.000	1	114.5830	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<3>}	113.2850	0.000	1	113.2850	0.000	1	113.2850	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	109.8130	0.000	1	109.8130	0.000	1	109.8130	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	117.3595	0.474	2	117.3595	0.225	2	117.3595	0.225	2	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O){1|N<2>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	117.8750	0.341	2	117.8750	0.116	2	117.5683	0.340	3	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]O)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC){3|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]O){1|N<2>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	116.9550	0.000	1	116.9550	0.000	1	117.5683	0.340	3	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<4>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|H<1>}	110.5660	0.000	1	110.5660	0.000	1	110.5660	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]C[5a]S)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a]C){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN){1|C<3>}	112.7310	0.000	1	112.7310	0.000	1	112.7310	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S-2:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN){2|C<3>}	112.5860	0.000	1	112.8047	0.039	3	112.8047	0.039	3	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S-2:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){1|C<2>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN){2|C<3>}	112.9140	0.076	2	112.8047	0.039	3	112.8047	0.039	3	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:S-2:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC){1|H<1>,2|C<3>}	113.5330	0.000	1	113.5330	0.000	1	113.5330	0.000	1	111.6684	7.417	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH){1|H<1>,2|C<3>}	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH){1|H<1>}	111.4720	0.000	1	111.4720	0.000	1	111.4720	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|I<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|I<1>,1|S<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO){1|C<3>}	112.6060	0.000	1	112.6060	0.000	1	112.6060	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC){1|C<3>}	108.1850	0.000	1	108.1850	0.000	1	107.9540	0.107	2	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC){1|C<3>}	107.7230	0.000	1	107.7230	0.000	1	107.9540	0.107	2	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	111.1150	0.000	1	111.1150	0.000	1	111.1150	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(OC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(OC){2|H<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO){1|H<1>}	107.9950	0.000	1	107.9950	0.000	1	107.9950	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OC)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OC){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO){1|H<1>}	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(OH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>,1|N<2>,3|H<1>}	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO){1|H<1>}	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(SC){1|H<1>,3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S){1|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>}	111.9020	0.000	1	111.9020	0.000	1	111.9020	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SH)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SH){2|C<4>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN){1|C<4>}	112.6710	0.000	1	112.6710	0.000	1	112.6710	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]C[5a]S)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO){1|C<3>}	111.7580	0.000	1	111.7580	0.000	1	111.8180	0.007	2	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]C[5a]S)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO){1|H<1>}	111.8780	0.000	1	111.8780	0.000	1	111.8180	0.007	2	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S-2:	N[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(SC)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(SC){1|C<3>,1|N<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO){1|H<1>,2|C<3>}	113.2590	0.000	1	113.2590	0.000	1	113.2590	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:S-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO){3|C<3>}	111.8880	0.000	1	111.8880	0.000	1	111.8880	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:Se-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(SeC[6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Se)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(SeC[6a]){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Se){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO){1|H<1>,2|C<3>}	112.7510	0.000	1	112.7510	0.000	1	112.7510	0.000	1	111.3245	2.983	17	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH){1|H<1>}	112.6090	0.119	2	112.6090	0.014	2	112.6090	0.014	2	111.9784	1.273	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH){1|H<1>,2|C<3>}	113.4720	0.000	1	113.4720	0.000	1	111.9748	1.759	4	111.9784	1.273	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|H<1>,2|C<3>}	110.8790	0.389	2	110.8790	0.151	2	111.9748	1.759	4	111.9784	1.273	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	112.6690	0.000	1	112.6690	0.000	1	111.9748	1.759	4	111.9784	1.273	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:2:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H){1|C<4>,1|S<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|H<1>}	110.7320	0.000	1	110.7320	0.000	1	110.7320	0.000	1	111.9784	1.273	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:O-1:	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(S[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(S[5a]S[5a]){1|O<1>}	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	120.0648	0.350	4	120.0648	0.122	4	120.0648	0.122	4	120.0648	0.122	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:S-2:	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|S<2>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	113.4905	0.004	2	113.4905	0.000	2	113.7103	0.145	3	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:S-2:	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|S<2>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	114.1500	0.000	1	114.1500	0.000	1	113.7103	0.145	3	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	109.4630	0.510	3	109.4630	0.260	3	109.4630	0.260	3	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	107.4272	0.194	5	107.4272	0.038	5	107.4272	0.038	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	110.2110	0.000	1	108.4674	4.979	5	108.4674	4.979	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){3|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	109.2070	0.921	2	108.4674	4.979	5	108.4674	4.979	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){3|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	106.8560	3.121	2	108.4674	4.979	5	108.4674	4.979	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){2|N<2>}	107.4243	0.342	6	107.4243	0.117	6	107.4243	0.117	6	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	108.4310	0.000	1	108.4310	0.000	1	108.9652	0.312	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	109.5080	0.000	1	109.5080	0.000	1	108.9652	0.312	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	108.7600	0.000	1	108.7600	0.000	1	108.9652	0.312	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	109.0635	0.780	2	109.0635	0.608	2	108.9652	0.312	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	108.7270	0.462	2	108.7270	0.214	2	108.9720	0.414	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	108.8425	0.852	2	108.8425	0.726	2	108.9720	0.414	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	109.7210	0.000	1	109.7210	0.000	1	108.9720	0.414	5	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(O[5a]N[5a])	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	N[5a](C[5a]C[5a]N[6])(O[5a]N[5a]){1|N<2>,2|C<4>}	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN){2|C<4>}	108.1420	0.000	1	108.1420	0.000	1	108.1420	0.000	1	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(S[5a]N[5a])	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	N[5a](C[5a]C[5a]N[6])(S[5a]N[5a]){1|O<2>,2|C<4>}	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC){2|C<4>}	112.0430	0.000	1	112.0430	0.000	1	112.0430	0.000	1	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:S-3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S-2:	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe2)	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe2)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	114.7670	0.000	1	114.7670	0.000	1	114.7670	0.000	1	109.0908	4.801	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:N-3:	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	113.8140	0.000	1	113.8140	0.000	1	113.8140	0.000	1	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	113.3460	0.434	2	113.3460	0.188	2	113.3460	0.188	2	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	108.9150	0.581	2	108.9150	0.338	2	108.7377	0.263	3	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	108.3830	0.000	1	108.3830	0.000	1	108.7377	0.263	3	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	107.2760	0.444	2	107.2760	0.197	2	108.9758	0.964	12	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	109.2752	0.645	9	109.2752	0.416	9	108.9758	0.964	12	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	109.6800	0.000	1	109.6800	0.000	1	108.9758	0.964	12	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	N[5a](C[5a]C[5a]C)(S[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	N[5a](C[5a]C[5a]C)(S[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	113.9400	0.000	1	113.9400	0.000	1	113.9400	0.000	1	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){2|N<2>}	109.1355	0.555	2	109.1355	0.308	2	109.1635	0.121	4	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){1|N<2>,1|N<3>}	109.0310	0.000	1	109.1915	0.052	2	109.1635	0.121	4	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){2|N<2>}	109.3520	0.000	1	109.1915	0.052	2	109.1635	0.121	4	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	110.1455	0.422	2	110.1455	0.178	2	108.6142	0.828	12	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	108.3754	0.601	9	108.3754	0.361	9	108.6142	0.828	12	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	107.7000	0.000	1	107.7000	0.000	1	108.6142	0.828	12	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	108.9400	0.447	2	108.9400	0.200	2	109.0585	0.091	4	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|N<2>,1|N<3>}	109.2660	0.000	1	109.1770	0.016	2	109.0585	0.091	4	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|O<2>}	109.0880	0.000	1	109.1770	0.016	2	109.0585	0.091	4	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	109.4233	0.381	6	109.4233	0.145	6	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	107.5790	0.000	1	107.5790	0.000	1	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	108.5200	0.130	2	108.5200	0.017	2	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	109.7685	0.564	2	109.7685	0.318	2	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	108.4170	0.008	2	108.4170	0.000	2	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	109.3530	0.634	4	109.3530	0.402	4	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	107.9350	0.363	2	107.9350	0.132	2	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	110.7630	0.000	1	110.7630	0.000	1	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	110.2190	0.156	2	110.2190	0.024	2	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	110.1980	0.566	2	110.1980	0.320	2	109.2670	0.790	24	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO){2|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	111.8310	0.000	1	111.8310	0.000	1	111.8310	0.000	1	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	N[5a](C[5a]C[5a]N)(S[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	N[5a](C[5a]C[5a]N)(S[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(O[5a]N[5a])	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	N[5a](C[5a]C[5a]N[6])(O[5a]N[5a]){1|N<3>,2|C<4>}	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO){2|C<4>}	106.5000	0.000	1	106.5000	0.000	1	106.5000	0.000	1	109.3547	2.210	66	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	109.9850	0.000	1	109.9850	0.000	1	110.9650	1.921	2	110.9650	1.921	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:2:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	111.9450	0.000	1	111.9450	0.000	1	110.9650	1.921	2	110.9650	1.921	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.3440	0.000	1	108.3440	0.000	1	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.5360	0.775	3	107.5360	0.600	3	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.3240	0.400	3	108.3240	0.160	3	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	106.6495	0.436	2	106.6495	0.190	2	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.1230	0.107	2	108.1230	0.012	2	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.1740	0.000	1	108.1740	0.000	1	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|B<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(H)	107.8200	0.000	1	107.8200	0.000	1	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.7958	0.201	11	108.7958	0.041	11	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	108.3630	0.000	1	108.3630	0.000	1	108.2632	0.513	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	107.7655	0.118	2	107.7655	0.014	2	107.9590	0.294	21	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	107.6190	0.207	12	107.6190	0.043	12	107.9590	0.294	21	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.3230	0.000	1	108.3230	0.000	1	107.9590	0.294	21	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	107.8860	0.000	1	107.8860	0.000	1	107.9590	0.294	21	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.7970	0.314	4	108.7970	0.099	4	107.9590	0.294	21	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>}	108.7830	0.000	1	108.7830	0.000	1	107.9590	0.294	21	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH){1|S<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	111.3925	0.218	2	111.3925	0.048	2	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	112.3910	0.000	1	112.3910	0.000	1	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	111.8340	0.000	1	112.0673	0.059	3	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	112.1840	0.188	2	112.0673	0.059	3	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	112.9080	0.000	1	112.9080	0.000	1	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	112.4470	0.000	1	112.4470	0.000	1	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	112.6567	0.190	3	112.6755	0.025	4	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|S<2>}	112.7320	0.000	1	112.6755	0.025	4	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	112.5125	0.311	4	112.5125	0.097	4	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	112.4818	0.204	6	112.4818	0.042	6	112.3807	0.179	22	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){2|C<3>}	108.7970	0.105	2	108.2503	0.902	3	108.2503	0.902	3	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){3|C<4>,3|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){1|C<3>,1|C<4>}	107.1570	0.000	1	108.2503	0.902	3	108.2503	0.902	3	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(C[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|C<4>,1|I<1>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(I){2|C<3>}	108.1933	0.987	10	108.1933	0.973	10	108.1933	0.973	10	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){4|C<3>}	108.2670	0.710	2	108.2670	0.504	2	108.2670	0.504	2	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]C)(I)	110.5885	0.698	2	110.5885	0.487	2	110.5885	0.487	2	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	110.8230	0.000	1	110.8230	0.000	1	110.8230	0.000	1	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Cl)	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	111.4590	0.000	1	111.4590	0.000	1	112.1742	0.366	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	112.4200	0.000	1	112.4200	0.000	1	112.1742	0.366	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	113.9210	0.000	1	113.9210	0.000	1	112.1742	0.366	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	112.1162	0.492	22	112.1162	0.242	22	112.1742	0.366	25	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	111.2860	0.000	2	111.2860	0.000	2	111.2860	0.000	2	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(N[5]C[5]2)	N[5a](C[5a]C[5a]N[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(N[5]C[5]2){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]N[5])(N[5a]N[5a]){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H){1|C<3>,1|C<4>}	109.9730	0.000	1	109.9730	0.000	1	109.9730	0.000	1	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(N[5]C[5]2)	N[5a](C[5a]C[5a]N[5])(O[5a]C[5a])	C[5a](C[5a]N[5a]N[5])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(N[5]C[5]2){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5])(O[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]N[5])(C[5a]O[5a]C)(H){1|C<3>,1|C<4>}	112.4260	0.000	1	112.4260	0.000	1	112.4260	0.000	1	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	106.9580	0.000	1	106.9580	0.000	1	107.4305	0.447	2	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	107.9030	0.000	1	107.9030	0.000	1	107.4305	0.447	2	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	107.0670	0.000	1	107.0670	0.000	1	107.3720	0.186	2	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	107.6770	0.000	1	107.6770	0.000	1	107.3720	0.186	2	109.9219	4.483	120	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	108.4740	0.055	3	108.4740	0.003	3	108.4740	0.003	3	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	110.7510	0.000	1	110.7510	0.000	1	110.7510	0.000	1	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	107.6810	0.000	1	107.8495	0.057	2	109.5315	4.139	4	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	108.0180	0.000	1	107.8495	0.057	2	109.5315	4.139	4	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	111.9360	0.000	1	111.2135	1.044	2	109.5315	4.139	4	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	110.4910	0.000	1	111.2135	1.044	2	109.5315	4.139	4	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	109.3610	0.000	1	109.3610	0.000	1	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	109.9330	0.000	1	109.9330	0.000	1	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	109.5710	1.344	2	109.5710	1.805	2	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	109.3780	0.000	1	109.3780	0.000	1	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	109.7090	0.000	1	109.7090	0.000	1	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	108.1900	0.000	1	108.2563	0.452	3	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	108.9590	0.000	1	108.2563	0.452	3	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	107.6200	0.000	1	108.2563	0.452	3	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	108.2590	0.000	1	108.0980	0.097	7	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	107.6730	0.000	1	108.0980	0.097	7	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	108.2670	0.338	3	108.0980	0.097	7	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	107.8450	0.000	1	108.0980	0.097	7	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	108.1080	0.000	1	108.0980	0.097	7	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	108.1490	0.000	1	108.1490	0.000	1	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	109.4590	0.240	2	109.4590	0.058	2	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	110.7780	0.000	1	110.7780	0.000	1	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	110.6820	0.000	1	110.6820	0.000	1	108.9288	1.002	21	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	109.2880	0.000	1	109.2880	0.000	1	108.6610	0.639	4	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCoN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCoN){1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|Co<6>,1|N<2>,1|O<2>}	108.0095	0.467	2	108.0095	0.218	2	108.6610	0.639	4	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	109.3370	0.000	1	109.3370	0.000	1	108.6610	0.639	4	108.9833	1.249	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]H){1|H<1>,2|C<3>}	108.2660	0.000	1	108.2660	0.000	1	108.2660	0.000	1	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	108.7570	0.229	2	108.7570	0.052	2	109.0580	1.392	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]B)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){1|B<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|B<4>,1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]B){2|C<3>,2|H<1>}	108.4840	0.000	1	108.4840	0.000	1	109.0580	1.392	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	108.7640	0.000	1	108.7640	0.000	1	109.0580	1.392	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	108.5870	0.064	2	108.5870	0.004	2	109.0580	1.392	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COW)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COW){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	110.2640	2.396	2	110.2640	5.739	2	109.0580	1.392	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	108.6545	0.094	2	108.6545	0.009	2	108.5423	0.042	3	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	108.3180	0.000	1	108.3180	0.000	1	108.5423	0.042	3	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	108.6190	0.000	1	108.6190	0.000	1	108.6190	0.000	1	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[6a]N[5a])(C[5a]N[5a]C){1|H<1>,5|C<3>}	108.6015	0.241	2	108.6015	0.058	2	108.6015	0.058	2	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC){2|C<3>}	109.8235	0.073	2	109.8235	0.005	2	109.2043	0.209	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){2|C<3>}	109.3195	0.327	2	109.3195	0.107	2	109.2043	0.209	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){2|C<3>}	108.7735	0.035	2	108.7735	0.001	2	109.2043	0.209	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|H<1>}	108.9280	0.000	1	108.9005	0.002	2	109.2043	0.209	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|H<1>,2|C<4>}	108.8730	0.000	1	108.9005	0.002	2	109.2043	0.209	8	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.1690	0.000	1	108.1690	0.000	1	108.5855	0.347	2	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	109.0020	0.000	1	109.0020	0.000	1	108.5855	0.347	2	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO){2|C<3>}	112.8440	0.000	1	112.8440	0.000	1	112.5083	0.098	4	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO){2|C<3>}	112.7040	0.000	1	112.7040	0.000	1	112.5083	0.098	4	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	112.2730	0.000	1	112.2730	0.000	1	112.5083	0.098	4	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|H<1>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	112.2120	0.000	1	112.2120	0.000	1	112.5083	0.098	4	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO){3|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){2|C<3>,2|H<1>}	112.3590	0.000	1	112.3590	0.000	1	112.3590	0.000	1	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(O[5a]C[5a])	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(C[6]C[6]2){1|H<1>,2|C<2>,2|C<4>}	N[5a](C[5a]C[5a]C[6])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC){2|C<3>}	111.4480	0.000	1	111.4480	0.000	1	111.4480	0.000	1	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C){1|Br<1>,1|H<1>,2|C<3>}	111.2200	0.000	1	111.2200	0.000	1	111.2200	0.000	1	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	106.7110	0.000	1	106.7110	0.000	1	108.6315	7.377	2	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	110.5520	0.000	1	110.5520	0.000	1	108.6315	7.377	2	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){3|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	111.7210	0.369	3	111.7210	0.136	3	111.7210	0.136	3	109.7424	2.653	37	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	108.5850	0.000	1	108.5850	0.000	1	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	108.6644	0.136	5	108.6644	0.018	5	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO){1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	108.9770	0.000	1	108.9770	0.000	1	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	109.3810	0.000	1	109.3810	0.000	1	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CF3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CF3)	108.2780	0.000	1	108.2780	0.000	1	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	109.3660	0.000	1	109.3660	0.000	1	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	109.6690	0.328	5	109.6690	0.108	5	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|O<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	109.5340	0.000	1	109.5340	0.000	1	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|B<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|B<4>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(CH3)	109.0090	0.000	1	109.0090	0.000	1	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	109.2067	0.323	6	109.2067	0.104	6	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	109.4702	0.215	13	109.4702	0.046	13	109.2541	0.184	36	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	108.5740	0.000	1	108.5740	0.000	1	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	108.4590	0.000	1	108.4590	0.000	1	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	108.9968	0.458	12	108.9968	0.210	12	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5a]O){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	108.8540	0.000	1	108.8540	0.000	1	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	108.9400	0.000	2	108.9400	0.000	2	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	109.5237	0.227	9	109.5237	0.051	9	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3){1|C<3>,1|N<2>}	109.2095	0.168	2	109.2095	0.028	2	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	109.3228	0.464	6	109.3228	0.216	6	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,1|O<2>}	109.1790	0.000	1	109.1790	0.000	1	109.1708	0.192	35	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[3]-4:	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[3]C[3]2H)	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[3]C[3]2H){2|C<3>,4|H<1>}	109.6500	0.000	1	109.6500	0.000	1	109.6500	0.000	1	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6]O[6]2C)	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO){2|C<4>,2|O<2>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6]O[6]2C){2|C<4>}	113.0993	0.162	3	113.0993	0.026	3	113.0993	0.026	3	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(PC[6a]2Cu)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(C[6]C[6]2){1|Cu<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|C<4>,1|P<4>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(PC[6a]2Cu){1|C<4>,3|C<3>}	109.5930	0.000	1	109.5930	0.000	1	109.5930	0.000	1	109.3772	0.757	76	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|H<1>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<4>}	108.6590	0.000	1	108.6590	0.000	1	109.1565	0.495	2	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<3>}	109.6540	0.000	1	109.6540	0.000	1	109.1565	0.495	2	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	114.2284	0.556	8	114.2284	0.309	8	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	116.1632	0.372	5	116.1632	0.138	5	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	115.7532	0.418	32	115.7532	0.175	32	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	115.7265	0.381	2	115.7265	0.145	2	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	114.4720	0.000	1	114.4720	0.000	1	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	115.5115	1.303	2	115.5115	1.698	2	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	115.5360	0.000	1	115.5360	0.000	1	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	116.5070	0.000	1	116.5070	0.000	1	115.5334	0.574	52	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	108.1190	0.000	1	108.1190	0.000	1	108.1190	0.000	1	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	108.3727	0.568	3	108.3727	0.323	3	108.4015	0.219	4	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	108.4880	0.000	1	108.4880	0.000	1	108.4015	0.219	4	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(C[5]N[5]2){2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H){1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|H<1>,2|N<3>}	115.8630	0.326	3	115.8630	0.106	3	115.8630	0.106	3	114.7639	5.476	62	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:O-2:	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(OC)	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(OC){1|C<3>}	108.0160	0.000	1	108.0160	0.000	1	108.0160	0.000	1	112.0922	9.867	6	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	108.0860	0.000	1	108.0860	0.000	1	108.0860	0.000	1	112.0922	9.867	6	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:O-2:	C[5a](C[5a]S[5a]O)(N[5a]C[5a])(C[5]C[5]2)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC)	C[5a](C[5a]S[5a]O)(N[5a]C[5a])(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC){1|C<4>,2|C<3>}	114.1128	0.337	4	114.1128	0.114	4	114.1128	0.114	4	112.0922	9.867	6	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH){1|C<3>}	109.5710	0.000	1	109.5710	0.000	1	109.5710	0.000	1	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-3:	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO){1|C<3>}	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C){1|C<3>,2|N<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	108.8030	0.000	1	108.8030	0.000	1	108.8030	0.000	1	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN){1|N<3>}	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	116.5240	0.000	1	116.5240	0.000	1	116.8420	0.236	3	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	117.0010	0.566	2	117.0010	0.320	2	116.8420	0.236	3	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO){1|C<4>}	112.5990	0.000	1	112.5990	0.000	1	113.5180	1.689	2	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2){1|C<3>}	114.4370	0.000	1	114.4370	0.000	1	113.5180	1.689	2	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]W)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|W<8>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]W){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|W<8>}	107.9440	0.205	2	107.9440	0.042	2	107.9440	0.042	2	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CNN){1|C<4>,2|N<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(C[5]N[5]2){1|C<4>,2|N<2>}	108.5060	0.432	3	108.5060	0.186	3	108.5060	0.186	3	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>}	108.4480	0.000	1	108.4480	0.000	1	108.4480	0.000	1	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Co)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Co<5>}	N[5a](N[5a]N[5a]Co)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Co<5>}	107.6960	0.000	1	107.6960	0.000	1	108.1217	0.138	17	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	108.1185	0.155	2	108.1185	0.024	2	108.1217	0.138	17	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Mo)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	N[5a](N[5a]N[5a]Mo)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	108.0373	0.348	6	108.0373	0.121	6	108.1217	0.138	17	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Re)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Re<6>}	N[5a](N[5a]N[5a]Re)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Re<6>}	108.3005	0.220	4	108.3005	0.048	4	108.1217	0.138	17	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Rh)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Rh<9>}	N[5a](N[5a]N[5a]Rh)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Rh<9>}	108.1815	0.535	2	108.1815	0.287	2	108.1217	0.138	17	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Ru)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Ru<6>}	N[5a](N[5a]N[5a]Ru)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Ru<6>}	108.1735	0.883	2	108.1735	0.780	2	108.1217	0.138	17	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(C[5]N[5]2){1|C<4>,2|N<2>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C){1|C<3>,2|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CNN){1|C<4>,2|N<2>}	108.5593	0.229	3	108.5593	0.052	3	108.5593	0.052	3	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	107.6490	0.000	1	107.6490	0.000	1	107.6490	0.000	1	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]N)(C[5a]S[5a]S)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH){1|S<2>}	N[5a](C[5a]C[5a]N)(C[5a]S[5a]S){1|C<3>}	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO){1|S<2>}	116.5490	0.116	2	116.5490	0.013	2	117.0613	0.357	4	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>}	117.5735	0.083	2	117.5735	0.007	2	117.0613	0.357	4	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N){1|H<1>}	108.5730	0.000	1	108.5730	0.000	1	108.5730	0.000	1	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|C<3>,1|N<3>,2|H<1>}	110.1770	0.000	1	110.1770	0.000	1	110.1770	0.000	1	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|C<4>}	106.5950	0.000	1	106.5950	0.000	1	108.5428	4.260	6	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	106.7305	0.571	2	106.7305	0.326	2	108.5428	4.260	6	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	110.3700	0.000	1	110.3700	0.000	1	108.5428	4.260	6	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	110.4155	0.511	2	110.4155	0.261	2	108.5428	4.260	6	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	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])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,3|N<2>}	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>}	123.0460	0.000	1	123.8604	0.366	5	123.8740	0.294	6	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	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])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|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>}	124.0640	0.460	4	123.8604	0.366	5	123.8740	0.294	6	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:3:	N[5a]-3:N[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:C[5a]-3:	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])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){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[5a]N[5a]2){1|H<1>,4|C<3>}	123.9420	0.000	1	123.9420	0.000	1	123.8740	0.294	6	111.5131	30.097	52	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3){1|C<3>}	109.8420	0.000	1	109.8420	0.000	1	109.5115	0.416	4	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CClHH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CClHH){1|C<3>}	109.7520	0.000	1	109.7520	0.000	1	109.5115	0.416	4	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CF3)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CF3){1|C<3>}	108.5480	0.000	1	108.5480	0.000	1	109.5115	0.416	4	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3){1|C<3>}	109.9040	0.000	1	109.9040	0.000	1	109.5115	0.416	4	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH){1|N<3>}	117.1830	0.000	1	117.1830	0.000	1	116.2195	1.857	2	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CF3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CF3){1|C<3>}	115.2560	0.000	1	115.2560	0.000	1	116.2195	1.857	2	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|H<1>}	107.5550	0.399	4	107.5550	0.159	4	107.5550	0.159	4	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|Mn<6>}	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mn<6>}	107.6570	0.000	1	107.6570	0.000	1	107.6617	0.000	3	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mn<6>}	107.6840	0.000	1	107.6840	0.000	1	107.6617	0.000	3	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]N[5a]Mo)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	N[5a](N[5a]N[5a]Mo)(C[5a]C[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mo<8>}	107.6440	0.000	1	107.6440	0.000	1	107.6617	0.000	3	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:Si-4:	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){1|Si<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3){1|C<3>}	109.5590	0.000	1	109.5590	0.000	1	109.5590	0.000	1	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(C[5]C[5]2)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(C[5]C[5]2){1|O<2>,5|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){2|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	115.3230	0.000	1	116.1003	0.291	10	116.1003	0.291	10	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(C[5]C[5]2)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){2|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	116.1867	0.494	9	116.1003	0.291	10	116.1003	0.291	10	112.2605	16.284	24	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:B[5]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(B[5]O[5]2)	N[5a](C[5a]C[5a]B[5])(N[5a]C[5a]C)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(B[5]O[5]2){4|C<4>}	N[5a](C[5a]C[5a]B[5])(N[5a]C[5a]C){1|Br<1>,1|C<4>,2|O<2>}	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(Br){1|C<4>,2|O<2>}	108.2510	0.000	1	108.2510	0.000	1	108.2510	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]C[6a]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){3|C<3>}	112.3280	0.000	1	112.3280	0.000	1	112.3280	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	111.9780	0.000	1	111.8950	0.014	2	111.8950	0.014	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){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>}	111.8120	0.000	1	111.8950	0.014	2	111.8950	0.014	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	110.2080	0.000	1	110.2080	0.000	1	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	109.4540	0.000	1	109.4540	0.000	1	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	110.0162	0.271	4	110.0162	0.073	4	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|N<2>,1|S<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|N<2>}	110.5890	0.000	1	110.5890	0.000	1	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	110.2125	0.029	2	110.2125	0.001	2	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	109.6760	0.230	3	109.6760	0.053	3	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>}	107.1825	3.461	2	107.1825	11.981	2	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	109.5860	0.000	1	109.5860	0.000	1	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	110.6960	0.000	1	110.6960	0.000	1	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	109.7990	0.000	1	109.7990	0.000	1	109.6597	1.750	17	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.2650	0.269	2	110.2650	0.072	2	110.2650	0.072	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.5000	0.000	1	110.5000	0.000	1	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	109.8170	0.000	1	110.1190	0.182	2	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	110.4210	0.000	1	110.1190	0.182	2	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	110.9260	0.177	2	110.9260	0.031	2	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	111.5650	0.000	1	111.5650	0.000	1	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	110.6575	0.433	6	110.6575	0.187	6	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	112.1233	0.324	3	111.7789	0.223	8	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	111.5722	0.443	5	111.7789	0.223	8	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	111.5420	0.037	2	111.5420	0.001	2	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	111.6515	0.060	2	111.6502	0.069	6	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	111.6495	0.337	4	111.6502	0.069	6	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	109.7130	1.109	3	109.7130	1.231	3	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	111.5482	0.054	4	111.5482	0.003	4	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	111.4645	0.168	4	111.4645	0.028	4	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	111.6283	0.157	3	111.6283	0.025	3	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	111.4078	0.516	39	111.4078	0.266	39	111.3123	0.418	81	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.5386	0.239	5	111.5386	0.057	5	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.8790	0.000	1	111.8790	0.000	1	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.7488	0.346	4	111.7488	0.120	4	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	112.1560	0.169	3	112.1375	0.020	4	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	112.0820	0.000	1	112.1375	0.020	4	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	112.7090	0.218	2	112.7090	0.047	2	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	112.1540	0.000	1	111.9730	0.066	2	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.7920	0.000	1	111.9730	0.066	2	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|Cu<4>,1|C<3>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Cu<4>}	110.9000	0.000	1	110.9000	0.000	1	111.8622	0.224	19	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|H<1>,2|N<3>}	109.8910	0.000	1	109.8910	0.000	1	109.8910	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[5])2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[5]N[5]2){1|H<1>,2|C<3>,2|N<3>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C[5])2(H){1|H<1>,2|N<2>,2|N<3>}	111.9630	0.000	1	111.9630	0.000	1	111.9630	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2){1|O<1>,1|O<2>,2|C<4>,2|N<3>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	105.6500	0.000	1	105.6500	0.000	1	107.6200	7.762	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2){1|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H){1|C<3>,2|C<4>}	109.5900	0.000	1	109.5900	0.000	1	107.6200	7.762	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	112.0435	0.077	2	112.0435	0.006	2	111.6640	0.207	6	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	111.4742	0.446	4	111.4742	0.199	4	111.6640	0.207	6	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|Br<1>,4|C<3>}	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>}	110.1260	0.000	1	110.1260	0.000	1	110.0055	0.029	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|Br<1>,4|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>}	109.8850	0.000	1	109.8850	0.000	1	110.0055	0.029	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|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>}	110.8990	0.588	3	110.8990	0.346	3	111.2525	1.352	24	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|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>}	111.2707	2.171	7	111.2707	4.712	7	111.2525	1.352	24	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>}	111.0260	0.113	3	111.3192	0.130	14	111.2525	1.352	24	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>}	111.3992	0.366	11	111.3192	0.130	14	111.2525	1.352	24	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a]){1|N<3>,2|C<3>,2|C<4>,2|H<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>}	110.0370	0.194	2	110.0370	0.038	2	110.0370	0.038	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Cl<1>,1|N<3>,3|C<3>}	113.4970	0.000	1	113.4970	0.000	1	113.4970	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(Cl)	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|Cl<1>,1|H<1>,4|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>}	110.2050	0.000	1	110.2050	0.000	1	110.2050	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|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>}	110.6640	0.000	1	110.6640	0.000	1	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	110.5400	0.365	4	110.5400	0.134	4	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|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>}	110.1995	0.005	2	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|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>}	110.2996	0.343	9	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|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>}	110.5125	0.054	2	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|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>}	109.7230	0.000	1	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<2>,3|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>}	110.8820	0.000	1	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|C<2>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|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>}	111.8340	0.000	1	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|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>}	110.9183	0.383	8	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	111.2590	0.000	1	110.6066	0.281	25	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	111.0220	0.000	1	111.0220	0.000	1	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<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>}	111.4008	0.223	4	111.4008	0.050	4	110.7032	0.285	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:I-1:	C[5a](C[5a]N[5a,6a]I)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(I)	C[5a](C[5a]N[5a,6a]I)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|I<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(I){1|H<1>,4|C<3>}	110.6800	0.051	2	110.6800	0.003	2	110.6800	0.003	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O)	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O){1|H<1>,4|C<3>}	112.0010	0.564	2	112.0010	0.318	2	112.0010	0.318	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2)	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	112.5570	0.000	1	111.9065	0.305	4	111.9065	0.305	4	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2)	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	111.6897	0.419	3	111.9065	0.305	4	111.9065	0.305	4	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]C[6a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]C[6a]){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	111.4400	0.000	1	111.4400	0.000	1	111.4835	0.548	4	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]C[6a])	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]C[6a]N[5a])(H){1|B<4>,3|C<3>}	112.4430	0.000	1	112.4430	0.000	1	111.4835	0.548	4	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	111.4140	0.000	1	111.0255	0.302	2	111.4835	0.548	4	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	110.6370	0.000	1	111.0255	0.302	2	111.4835	0.548	4	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:F-1:	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F)	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|F<1>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F){1|H<1>,4|C<3>}	109.6840	0.000	1	109.6840	0.000	1	109.7320	0.005	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:F-1:	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F)	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|F<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F){1|H<1>,1|N<2>,3|C<3>}	109.7800	0.000	1	109.7800	0.000	1	109.7320	0.005	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.6358	0.066	4	112.6358	0.004	4	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.6610	0.450	3	112.6070	0.079	7	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.5665	0.135	4	112.6070	0.079	7	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	111.9390	0.000	1	111.7620	0.063	2	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	111.5850	0.000	1	111.7620	0.063	2	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,4|C<3>}	112.4770	0.000	1	112.2760	0.030	6	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	112.3180	0.100	3	112.2760	0.030	6	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	112.1125	0.182	2	112.2760	0.030	6	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.4140	0.000	1	112.6734	0.101	14	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.5154	0.283	5	112.6734	0.101	14	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.9610	0.000	1	112.6734	0.101	14	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.4590	0.085	2	112.6734	0.101	14	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	113.0040	0.000	1	112.6734	0.101	14	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,2|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	113.0550	0.256	2	112.6734	0.101	14	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.7220	0.386	2	112.6734	0.101	14	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.6080	0.000	1	112.6020	0.000	2	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	112.5960	0.000	1	112.6020	0.000	2	112.5315	0.117	35	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(O)	C[5a](C[5a]N[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|O<1>,4|C<3>}	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(O){5|C<3>}	111.2430	0.000	1	111.2430	0.000	1	111.2430	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br){1|C<4>}	111.9810	0.615	2	111.9810	0.378	2	111.7473	0.353	3	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:Br-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br){1|C<4>}	111.2800	0.000	1	111.2800	0.000	1	111.7473	0.353	3	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl){1|C<4>}	111.8970	0.000	1	111.8970	0.000	1	111.8970	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	111.0195	0.043	2	111.0195	0.002	2	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<3>}	112.9180	0.000	1	112.9180	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<3>}	112.8467	0.446	3	112.8664	0.090	11	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	112.8738	0.268	8	112.8664	0.090	11	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<4>}	112.9195	0.025	2	112.9195	0.001	2	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	113.0054	0.296	5	112.8710	0.120	9	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	112.7030	0.367	4	112.8710	0.120	9	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H){1|H<1>}	113.2690	0.000	1	113.2690	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|N<3>}	112.9070	0.000	1	112.9070	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	113.0830	0.000	1	113.3355	0.128	2	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	113.5880	0.000	1	113.3355	0.128	2	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|O<2>}	113.3330	0.000	1	113.3330	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<3>}	113.5400	0.000	1	113.5400	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<3>}	112.5110	0.000	1	112.5110	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|C<4>}	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|Cl<1>}	112.8890	0.000	1	112.8890	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|H<1>}	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|Cl<1>}	112.7110	0.000	1	112.7110	0.000	1	112.8234	0.309	34	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Br<1>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,2|C<3>}	112.3157	0.461	7	112.3157	0.213	7	112.3157	0.213	7	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,2|C<3>}	112.6886	0.431	17	112.6886	0.186	17	112.7248	0.248	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	113.3610	0.000	1	113.3610	0.000	1	112.7248	0.248	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|N<3>,2|C<3>}	112.7140	1.143	2	112.7140	1.306	2	112.7248	0.248	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|Cl<1>,1|N<3>}	C[5a](C[5a]N[5a]N)2(Cl){1|C<4>}	113.4720	0.068	2	113.4720	0.005	2	113.4720	0.005	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	113.4000	0.000	1	113.4000	0.000	1	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	111.6530	0.000	1	111.6530	0.000	1	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	113.6340	0.951	3	112.8926	1.586	5	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	111.7805	0.643	2	112.8926	1.586	5	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	112.1133	0.604	3	112.1133	0.365	3	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	112.2750	0.293	4	112.2750	0.086	4	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	111.6213	0.665	4	111.6213	0.442	4	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	112.1565	0.275	2	112.1565	0.076	2	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	107.0940	0.000	1	107.0940	0.000	1	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	114.7300	0.256	3	114.3498	0.158	16	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	114.2620	0.377	13	114.3498	0.158	16	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)2(H){1|C<4>}	114.5580	0.298	2	114.5580	0.089	2	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,1|N<2>,1|O<2>}	114.4140	0.000	1	114.4140	0.000	1	113.1493	2.480	40	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I){1|C<3>}	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H){2|C<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H){3|C<3>}	112.3265	0.189	2	112.3265	0.036	2	112.3265	0.036	2	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	111.7780	0.000	1	111.7780	0.000	1	114.2575	1.365	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	111.5645	0.733	2	111.5645	0.538	2	114.2575	1.365	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	114.8305	0.177	6	114.7202	0.069	17	114.2575	1.365	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	114.6009	0.223	10	114.7202	0.069	17	114.2575	1.365	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){2|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	115.2510	0.000	1	114.7202	0.069	17	114.2575	1.365	20	111.8842	2.030	378	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO){1|S<2>,2|C<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|N<2>,3|C<3>}	114.7980	0.371	2	114.7980	0.137	2	114.7980	0.137	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	109.9560	0.000	1	109.9560	0.000	1	109.7730	0.067	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	109.5900	0.000	1	109.5900	0.000	1	109.7730	0.067	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	115.8890	0.000	1	115.8890	0.000	1	116.3762	0.429	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	116.9405	0.018	2	116.9405	0.000	2	116.3762	0.429	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	115.7350	0.000	1	115.7350	0.000	1	116.3762	0.429	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH){1|C<3>}	96.8536	0.000	1	96.8536	0.000	1	105.6502	58.044	3	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|C<3>}	110.0485	0.129	2	110.0485	0.017	2	105.6502	58.044	3	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	108.5460	0.000	1	108.5460	0.000	1	108.2510	0.174	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	107.9560	0.000	1	107.9560	0.000	1	108.2510	0.174	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[5a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[5a]O){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	108.5050	0.000	1	108.5050	0.000	1	108.6188	0.011	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	108.6630	0.000	1	108.6630	0.000	1	108.6188	0.011	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	108.6535	0.129	2	108.6535	0.017	2	108.6188	0.011	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN){3|C<3>}	110.8840	0.139	3	110.8840	0.019	3	110.8840	0.019	3	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	108.1850	0.000	1	108.1850	0.000	1	108.7181	0.148	11	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	108.1550	0.000	1	108.1550	0.000	1	108.7181	0.148	11	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	108.8750	0.000	1	108.8399	0.093	9	108.7181	0.148	11	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	108.8355	0.327	8	108.8399	0.093	9	108.7181	0.148	11	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(C[6a]C[6a]2)	N[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C[6a]){1|C<4>,1|S<2>,2|C<3>,2|N<2>}	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>}	111.3870	0.000	1	111.3870	0.000	1	111.3870	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|C<4>,2|N<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(NC){4|C<3>}	113.1785	0.100	2	113.1785	0.010	2	113.1785	0.010	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:S-2:	C[5a](C[5a]N[5a,5a]S)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC)	C[5a](C[5a]N[5a,5a]S)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|S<2>,4|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>}	110.7760	0.000	1	110.7760	0.000	1	110.7760	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(NC){1|H<1>,4|C<3>}	110.7520	0.353	3	110.7520	0.125	3	111.0333	0.259	7	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6])	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(NC[6]){1|O<2>,4|C<3>}	112.0560	0.000	1	112.0560	0.000	1	111.0333	0.259	7	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(NO){1|H<1>,4|C<3>}	110.9420	0.042	2	110.9420	0.002	2	111.0333	0.259	7	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|N<2>,4|C<3>}	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>}	111.0370	0.000	1	111.0370	0.000	1	111.0333	0.259	7	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:O-2:	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	109.7845	1.190	2	109.7845	1.416	2	109.7845	1.416	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a]){1|S<2>,5|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>}	110.4410	0.000	1	110.4410	0.000	1	110.9729	0.128	12	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|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>}	110.9872	0.290	5	110.9872	0.084	5	110.9729	0.128	12	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a])	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a]){1|H<1>,4|C<3>}	111.2987	0.187	3	111.2987	0.035	3	110.9729	0.128	12	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,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>}	110.8007	0.394	3	110.8007	0.155	3	110.9729	0.128	12	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:Se-2:	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a])	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|Se<2>,1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a]){1|H<1>,4|C<3>}	111.4142	0.098	4	111.4142	0.010	4	110.8610	0.824	6	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:Se-2:	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe)	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|Se<2>,1|H<1>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe){1|H<1>,4|C<3>}	109.7545	0.648	2	109.7545	0.420	2	110.8610	0.824	6	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,4|C<3>}	110.6940	0.000	1	110.6940	0.000	1	110.6940	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a](C[5a]C[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	109.3430	0.000	2	109.3430	0.000	2	109.3430	0.000	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS)	N[5a](C[5a]C[5a]N)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]O[5a]C){1|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	110.3230	0.000	1	110.3230	0.000	1	110.6745	0.247	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N){3|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	111.0260	0.000	1	111.0260	0.000	1	110.6745	0.247	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|H<1>}	109.8900	0.000	1	109.8900	0.000	1	111.6383	2.317	3	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|C<4>}	112.5125	0.221	2	112.5125	0.049	2	111.6383	2.317	3	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC){1|H<1>}	114.4950	0.000	1	114.4950	0.000	1	114.4950	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:O-2:	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC){1|H<1>}	110.1740	0.000	1	110.1740	0.000	1	110.1740	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S-2:	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC)	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC){1|H<1>}	112.9740	0.000	1	112.9740	0.000	1	112.9740	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<2>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,2|C<3>}	112.8915	0.111	2	112.8915	0.012	2	112.8915	0.012	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC)	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|O<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC){1|C<4>,2|C<3>}	112.0280	0.000	1	112.0280	0.000	1	112.0280	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){2|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<2>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC){1|C<4>}	112.1800	0.000	1	112.1800	0.000	1	111.8310	0.244	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N)2(CN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]N)2(CN){1|H<1>}	111.4820	0.000	1	111.4820	0.000	1	111.8310	0.244	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){2|H<1>,2|N<2>}	107.5760	0.000	1	107.5760	0.000	1	109.2565	5.648	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	110.9370	0.000	1	110.9370	0.000	1	109.2565	5.648	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C){1|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	109.7560	0.000	1	109.7560	0.000	1	109.7560	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(CN){2|C<3>}	112.6580	0.078	2	112.6580	0.006	2	112.2540	0.318	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(CN)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(CN){3|C<3>}	111.8500	0.544	2	111.8500	0.296	2	112.2540	0.318	4	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN)	N[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN){2|Si<4>}	N[5a](N[5a]C[5a]Si)(C[5a]C[5a]N){1|Si<4>,1|N<2>}	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN){1|Si<4>}	110.0010	0.006	2	110.0010	0.000	2	110.0010	0.000	2	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(N[5]C[5]2)	N[5a](C[5a]C[5a]N[5])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(N[5]C[5]2){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]N[5])(C[5a]O[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(O[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	110.3590	0.000	1	110.3590	0.000	1	110.3590	0.000	1	110.7465	6.033	88	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]O){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|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>}	112.4070	0.000	1	112.4070	0.000	1	112.4070	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(CC[6a]O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(CC[6a]O){4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|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>}	112.0982	0.312	5	112.0982	0.097	5	112.0982	0.097	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	111.4990	0.000	1	111.4990	0.000	1	111.4990	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CC[5a]O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CC[5a]O){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|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>}	110.2900	0.000	1	110.2900	0.000	1	110.2900	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<3>,1|H<1>}	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>}	110.2320	0.000	1	110.2320	0.000	1	110.2958	0.046	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O){1|C<4>,3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|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>}	110.3860	0.000	1	110.3860	0.000	1	110.2958	0.046	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|H<1>}	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>}	110.3980	0.395	2	110.3980	0.156	2	110.2958	0.046	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|H<1>}	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>}	110.1010	0.000	1	110.1010	0.000	1	110.2958	0.046	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,3|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>}	110.2600	0.000	1	110.2600	0.000	1	110.2958	0.046	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH){1|H<1>}	109.9770	0.000	1	109.9770	0.000	1	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN){1|C<3>}	109.7650	0.000	1	109.7650	0.000	1	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO){1|H<1>}	110.3740	0.000	1	110.3740	0.000	1	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	109.5453	0.242	3	109.5453	0.058	3	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	109.7345	0.354	2	109.7345	0.126	2	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<4>}	109.8010	0.000	1	109.8010	0.000	1	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO){1|H<1>}	110.0845	0.200	2	110.0845	0.040	2	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	110.3100	0.000	1	110.3100	0.000	1	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	109.8942	0.402	4	109.8942	0.162	4	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	111.2570	0.000	1	111.2570	0.000	1	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	110.2540	0.167	2	110.2540	0.028	2	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	110.2390	0.257	2	110.2268	0.115	5	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	110.2187	0.444	3	110.2268	0.115	5	110.0407	0.188	24	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	107.9660	0.023	2	107.9660	0.001	2	109.4171	1.115	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	108.8050	0.013	2	108.8050	0.000	2	109.4171	1.115	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	110.2424	0.370	5	110.2424	0.137	5	109.4171	1.115	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Os)(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Os<6>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|Os<6>,1|C<3>}	C[5a](N[5a]C[5a]Os)(C[5a]N[5a]C)(COO){1|H<1>}	108.7310	0.000	1	108.7310	0.000	1	109.1486	0.813	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Ru<6>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|Ru<6>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]C)(COO){1|H<1>}	109.2550	0.000	1	109.2550	0.000	1	109.1486	0.813	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){3|C<3>}	110.6530	0.000	1	110.6530	0.000	1	109.1486	0.813	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Co<6>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C){1|Co<6>,3|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]C)(COO){1|C<3>}	108.7650	0.000	1	108.7650	0.000	1	109.1486	0.813	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Fe<6>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C){1|Fe<6>,3|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]C)(COO){1|C<3>}	108.3390	0.000	1	108.3390	0.000	1	109.1486	0.813	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	110.1730	0.004	2	110.1730	0.000	2	110.1730	0.000	2	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|N<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>}	110.4270	0.000	1	110.4270	0.000	1	110.4270	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	104.7580	0.000	1	108.4680	27.528	2	110.8401	6.508	8	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	112.1780	0.000	1	108.4680	27.528	2	110.8401	6.508	8	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	112.5200	0.021	2	112.5200	0.000	2	110.8401	6.508	8	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(COO){1|H<1>}	111.1863	0.465	4	111.1863	0.216	4	110.8401	6.508	8	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C){1|H<1>,1|P<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|P<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	111.4190	0.000	1	111.4190	0.000	1	111.3413	0.004	4	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	111.3530	0.000	1	111.3530	0.000	1	111.3413	0.004	4	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O){1|H<1>,1|P<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|P<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	111.3300	0.000	1	111.3300	0.000	1	111.3413	0.004	4	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){2|C<3>,3|H<1>}	111.2630	0.000	1	111.2630	0.000	1	111.3413	0.004	4	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS){1|H<1>,2|C<3>}	110.4670	0.000	1	110.4670	0.000	1	109.5405	0.403	4	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	109.2317	0.178	3	109.2317	0.032	3	109.5405	0.403	4	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO){1|C<4>,1|O<2>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){1|O<2>,4|C<3>}	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|C<4>}	113.7340	0.000	1	113.7340	0.000	1	113.7340	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO)	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO){2|C<3>}	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C){4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO){3|C<3>}	114.2650	0.000	1	114.2650	0.000	1	114.2650	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	N[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){2|C<4>}	N[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]C){1|C<3>,4|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	112.1745	0.084	2	112.1745	0.007	2	112.8192	0.527	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){2|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	112.1260	0.000	1	112.1260	0.000	1	112.8192	0.527	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<4>,1|O<2>,3|C<3>}	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO){2|C<4>}	113.4250	0.000	1	113.4250	0.000	1	112.8192	0.527	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){2|O<2>,3|C<3>}	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O){2|C<4>}	113.5075	0.015	2	113.5075	0.000	2	112.8192	0.527	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO)	N[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO){1|C<4>,3|C<3>}	N[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	112.4190	0.000	1	112.4190	0.000	1	112.4190	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	113.1545	0.419	4	113.1545	0.176	4	113.1545	0.176	4	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	111.3070	0.000	1	111.3070	0.000	1	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	112.6320	0.000	1	112.6320	0.000	1	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	110.8660	0.000	1	110.8660	0.000	1	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	112.3170	0.000	1	112.3170	0.000	1	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO){3|C<3>}	112.0250	0.000	1	112.0250	0.000	1	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	111.9560	0.233	2	111.9560	0.054	2	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	111.4716	0.229	5	111.4716	0.052	5	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|I<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|I<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO){1|C<3>}	111.8020	0.779	3	111.8020	0.608	3	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	111.2220	0.000	1	111.2220	0.000	1	111.6903	0.289	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO){1|C<4>,3|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	112.1260	0.000	1	112.1260	0.000	1	112.1260	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(C[5]N[5]2){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO){1|H<1>,2|N<3>}	110.7940	0.000	1	110.7940	0.000	1	110.7940	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[5])2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H){1|C<3>,1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]C[5])2(NOO){1|H<1>,2|N<2>,2|N<3>}	109.8270	0.000	1	109.8270	0.000	1	109.8270	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]2)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]2){1|C<3>,5|C<2>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6]){3|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>}	104.4250	0.000	1	104.4250	0.000	1	108.5680	5.852	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]2){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6]){1|H<1>,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>}	109.8983	0.675	3	109.8983	0.456	3	108.5680	5.852	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]2){3|H<1>,5|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6]){1|H<1>,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>}	108.7200	0.000	1	108.7200	0.000	1	108.5680	5.852	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(C[6]C[6]2)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(C[6]C[6]2){1|H<1>,6|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|C<2>,1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(C[6a]C[6a]2){1|C<2>,2|H<1>,6|C<3>}	112.6370	0.000	1	112.6370	0.000	1	112.6370	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2)	N[5a](C[5,5a]C[5,5a]N[5,5a])(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[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5,5a]C[5,5a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<2>,4|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>}	110.9730	0.000	1	111.0075	0.002	2	111.0256	0.128	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2)	N[5a](C[5,5a]C[5,5a]N[5,5a])(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[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5,5a]C[5,5a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,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>}	111.0420	0.000	1	111.0075	0.002	2	111.0256	0.128	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2)	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,5|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>}	111.5620	0.000	1	111.5620	0.000	1	111.0256	0.128	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2)	N[5a](C[5,5a]C[5,6a]N[5,5a])(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[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a]){1|C<4>,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>}	111.0604	0.260	5	111.0604	0.068	5	111.0256	0.128	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2)	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6a]){2|C<4>,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>}	110.3510	0.000	1	110.3510	0.000	1	111.0256	0.128	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO)	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|N<2>,4|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>}	111.5195	0.489	2	111.5195	0.239	2	111.5195	0.239	2	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){5|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>}	111.9597	0.761	6	111.9597	0.579	6	111.9597	0.579	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,1|N<3>,4|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>}	111.5900	0.000	1	111.5900	0.000	1	111.5900	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	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>}	109.5180	0.000	1	109.5180	0.000	1	109.5180	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a]){1|C<4>,5|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>}	110.4940	0.104	3	110.4940	0.011	3	110.5044	0.293	11	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a]){1|C<4>,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>,2|C<4>,2|H<1>,5|C<3>}	110.7280	0.340	3	110.9136	0.123	5	110.5044	0.293	11	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a]){1|C<4>,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>}	111.1470	0.000	1	110.9136	0.123	5	110.5044	0.293	11	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a]){6|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>}	111.2370	0.000	1	110.9136	0.123	5	110.5044	0.293	11	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C[6a]){3|C<3>,4|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>}	109.9750	0.322	2	109.9750	0.104	2	110.5044	0.293	11	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a]){3|C<3>,4|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>}	109.5480	0.000	1	109.5480	0.000	1	110.5044	0.293	11	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[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[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[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>}	113.3170	0.000	1	113.3170	0.000	1	112.9863	0.115	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[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[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	112.8210	0.259	2	112.8210	0.067	2	112.9863	0.115	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|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>}	111.7230	0.000	1	111.7230	0.000	1	111.6771	0.221	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|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>}	112.3950	0.000	1	112.3950	0.000	1	111.6771	0.221	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,5|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>}	111.2910	0.000	1	111.2910	0.000	1	111.6771	0.221	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|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>}	111.5692	0.334	4	111.5692	0.112	4	111.6771	0.221	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,5|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>}	111.1610	0.000	1	111.1610	0.000	1	111.6771	0.221	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a]){5|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>}	112.4680	0.000	1	112.4680	0.000	1	111.6771	0.221	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a]){5|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>}	111.4560	0.000	1	111.4560	0.000	1	111.6771	0.221	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a]){6|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>}	111.2100	0.221	2	111.2212	0.031	4	111.4888	0.127	13	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a]){6|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>}	111.2325	0.211	2	111.2212	0.031	4	111.4888	0.127	13	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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>}	111.5505	0.136	2	111.6200	0.167	7	111.4888	0.127	13	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,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>}	111.3780	0.405	3	111.6200	0.167	7	111.4888	0.127	13	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){6|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>}	112.0525	0.309	2	111.6200	0.167	7	111.4888	0.127	13	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]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](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,2|N<2>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|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>}	111.5650	0.106	2	111.5650	0.011	2	111.4888	0.127	13	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,1|N<3>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH){5|C<3>}	111.3690	0.000	1	111.3690	0.000	1	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|Cl<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|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>}	112.3580	0.000	1	111.3342	0.320	6	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|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>}	110.7980	0.000	1	111.3342	0.320	6	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|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>}	111.0190	0.000	1	111.3342	0.320	6	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|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>}	111.5510	0.000	1	111.3342	0.320	6	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|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>}	111.1395	0.200	2	111.3342	0.320	6	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	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>}	110.9585	0.283	4	110.9034	0.075	5	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|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>}	110.6830	0.000	1	110.9034	0.075	5	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|N<3>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	109.7910	0.000	1	109.7910	0.000	1	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS){1|H<1>,4|C<3>}	111.0050	1.331	2	111.0050	1.771	2	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|N<3>,4|C<3>}	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>}	112.0940	0.000	1	112.0940	0.000	1	111.1116	0.465	16	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a,6a]N[5a])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	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](C[5a]N[5a,6a]N[5a])(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,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>}	111.2210	0.000	1	111.2210	0.000	1	111.2210	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(C[6a]C[6a]2)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	110.8500	0.000	1	110.8500	0.000	1	110.8500	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(C[6a]C[6a]2)	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	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>}	113.6030	0.000	1	113.6030	0.000	1	113.6030	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(C[6a]C[6a]2)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO){1|C<4>,4|C<3>}	110.8400	0.000	1	110.8400	0.000	1	111.3360	0.194	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(C[6a]C[6a]2)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,3|C<3>}	111.4870	0.000	1	111.5840	0.019	2	111.3360	0.194	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(C[6a]C[6a]2)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|N<3>,2|H<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,3|C<3>}	111.6810	0.000	1	111.5840	0.019	2	111.3360	0.194	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	112.0830	0.000	1	112.0830	0.000	1	112.0830	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|O<2>,2|H<1>,5|C<3>}	112.1720	0.000	1	112.1720	0.000	1	112.1720	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|N<2>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,6|C<3>}	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	112.7810	0.000	1	112.7810	0.000	1	112.7810	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH){1|N<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N){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>}	112.5390	0.000	1	112.5390	0.000	1	112.5390	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){4|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){4|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,3|C<3>}	112.0670	0.000	1	112.0670	0.000	1	112.8206	0.239	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){1|H<1>,3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	112.2140	0.000	1	112.2140	0.000	1	112.8206	0.239	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	113.1820	0.179	3	113.1820	0.032	3	112.8206	0.239	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,3|H<1>}	112.9585	0.078	2	112.9585	0.006	2	112.8206	0.239	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|C<4>}	111.7600	0.000	1	111.7600	0.000	1	111.3139	0.390	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	111.3868	0.294	4	111.3868	0.086	4	111.3139	0.390	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO){1|H<1>}	110.4035	0.278	2	110.4035	0.077	2	111.3139	0.390	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO){1|H<1>}	111.4570	0.000	1	111.4570	0.000	1	111.3139	0.390	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH){1|N<3>}	112.2540	0.000	1	112.2540	0.000	1	111.3139	0.390	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(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]2)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|H<1>,1|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>}	112.1610	0.000	1	112.1610	0.000	1	112.1610	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){4|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	111.9043	0.199	4	111.9043	0.040	4	112.4138	0.324	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|H<1>,3|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){2|C<4>,5|H<1>}	112.8214	0.389	5	112.8214	0.151	5	112.4138	0.324	9	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO){1|C<4>,2|C<3>}	112.9420	0.000	1	112.9420	0.000	1	112.9420	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	111.6010	0.416	2	111.6010	0.173	2	111.6010	0.173	2	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[6]-3:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|C<3>,3|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|N<3>}	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>}	112.4600	0.000	1	112.4600	0.000	1	112.4600	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	113.1160	0.000	1	113.1160	0.000	1	112.2394	0.821	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)2(COO){1|C<4>}	112.5050	0.000	1	112.5050	0.000	1	112.2394	0.821	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N)2(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)2(CNO){1|H<1>}	112.4060	0.000	1	112.4060	0.000	1	112.2394	0.821	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]S)	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]S){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)2(COO){1|S<4>}	113.7790	0.000	1	113.7790	0.000	1	112.2394	0.821	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	111.4180	0.258	4	111.4736	0.065	5	112.2394	0.821	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<4>}	111.6960	0.000	1	111.4736	0.065	5	112.2394	0.821	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|H<1>}	113.2200	0.000	1	113.2200	0.000	1	112.2394	0.821	10	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[5]C[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[5]C[5]2){1|H<1>,2|N<2>,2|N<3>}	112.6670	0.000	1	112.6670	0.000	1	112.6670	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>,2|C<3>}	111.4160	0.000	1	111.4160	0.000	1	113.5449	1.072	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N){1|N<2>,1|N<3>,3|H<1>}	114.3570	0.000	1	113.9555	0.322	2	113.5449	1.072	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N){1|N<2>,2|H<1>,2|N<3>}	113.5540	0.000	1	113.9555	0.322	2	113.5449	1.072	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)2{1|H<1>,1|N<2>,3|N<3>}	113.8717	0.520	4	113.8717	0.271	4	113.5449	1.072	7	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){1|N<2>,3|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	110.9680	0.000	1	110.9680	0.000	1	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	110.7750	0.000	1	110.7750	0.000	1	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	112.4770	0.000	1	112.3590	0.053	3	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){1|H<1>,1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	112.3000	0.293	2	112.3590	0.053	3	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){2|C<3>,2|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	114.8210	0.000	1	114.8210	0.000	1	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){2|N<2>,2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	113.1670	0.000	2	113.1670	0.000	2	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	112.3245	0.108	4	112.3245	0.012	4	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|Cl<1>,1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|Cl<1>,1|N<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO){1|C<4>}	112.9730	0.000	1	112.9730	0.000	1	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<4>}	112.2660	0.000	1	112.2660	0.000	1	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	114.2035	0.289	4	114.2035	0.084	4	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	112.7680	0.000	1	112.5008	0.327	4	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	112.4117	0.665	3	112.5008	0.327	4	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|H<1>,1|N<2>,1|O<2>}	112.4343	0.145	3	112.4343	0.021	3	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	111.6620	0.000	1	111.6620	0.000	1	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|H<1>}	111.9123	0.723	3	111.9123	0.522	3	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|H<1>}	114.0690	0.000	1	114.0690	0.000	1	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,2|N<3>}	112.1660	0.215	2	112.1660	0.046	2	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){2|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|N<3>}	114.0115	0.568	2	114.0115	0.322	2	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	113.4327	0.185	3	113.3750	0.036	4	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	113.2020	0.000	1	113.3750	0.036	4	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]O)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<3>,1|O<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]O){2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|O<1>}	112.7960	0.000	3	112.7960	0.000	3	112.7889	0.888	41	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){2|N<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2{2|C<3>,2|N<3>}	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH){1|C<3>,1|N<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|N<2>,3|N<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	110.9990	0.000	1	110.9990	0.000	1	112.2477	1.185	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	112.8720	0.178	2	112.8720	0.032	2	112.2477	1.185	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,5|C<3>}	113.9130	0.000	1	113.9130	0.000	1	114.0555	0.041	2	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,5|C<3>}	114.1980	0.000	1	114.1980	0.000	1	114.0555	0.041	2	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<3>,1|N<3>,2|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>}	114.0320	0.000	1	114.0320	0.000	1	113.5503	0.509	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	N[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	113.3095	0.818	2	113.3095	0.669	2	113.5503	0.509	3	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|N<3>,1|P<4>}	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]N){1|C<3>,1|N<3>,1|O<1>,2|O<2>}	C[5a](C[5a]N[5a]N)2(COO){1|P<4>}	112.8445	0.214	2	112.8445	0.046	2	112.8445	0.046	2	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N){2|C<3>,2|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	114.4207	0.260	3	114.4207	0.068	3	114.0338	0.208	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N){2|N<2>,2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	113.6470	0.059	3	113.6470	0.003	3	114.0338	0.208	6	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2){3|C<4>,5|H<1>}	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H){1|N<3>,3|C<4>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<4>}	108.5166	0.359	5	108.5166	0.129	5	108.5166	0.129	5	111.5788	2.293	304	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	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>}	112.6380	0.194	2	112.6380	0.038	2	112.6380	0.038	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3){1|H<1>}	110.9620	0.000	1	110.9620	0.000	1	110.6487	0.241	16	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[5a]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	109.9000	0.000	1	109.9000	0.000	1	110.6487	0.241	16	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	110.5937	0.461	9	110.5937	0.213	9	110.6487	0.241	16	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	111.3295	0.431	2	111.3295	0.185	2	110.6487	0.241	16	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	110.5050	0.162	3	110.5050	0.026	3	110.6487	0.241	16	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|O<2>,2|C<3>}	110.3500	0.000	1	110.3500	0.000	1	110.2155	0.036	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){3|C<3>}	110.0810	0.000	1	110.0810	0.000	1	110.2155	0.036	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(CH3){1|H<1>}	111.1180	0.000	1	111.1180	0.000	1	112.5575	4.144	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|C<4>}	113.9970	0.000	1	113.9970	0.000	1	112.5575	4.144	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|Pt<4>,1|C<3>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(CH3){1|Pt<4>}	110.8860	0.273	2	110.8860	0.074	2	111.9280	0.611	7	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){3|C<3>}	112.4723	0.328	3	112.4723	0.108	3	111.9280	0.611	7	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	112.4790	0.000	1	112.4790	0.000	1	111.9280	0.611	7	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){3|C<3>}	111.8280	0.000	1	111.8280	0.000	1	111.9280	0.611	7	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|S<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){3|C<3>}	111.3880	0.000	1	111.3880	0.000	1	111.3880	0.000	1	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|C<4>,4|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>}	111.5187	0.652	3	111.5187	0.426	3	111.5187	0.426	3	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|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>}	111.2758	0.621	4	111.2758	0.385	4	111.6755	1.147	10	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(CCHH){1|H<1>,4|C<3>}	111.4360	0.000	1	111.4360	0.000	1	111.6755	1.147	10	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HN)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(CC[6a]HN){1|H<1>,4|C<3>}	112.2080	0.000	1	112.2080	0.000	1	111.6755	1.147	10	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHN)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(CHHN){1|H<1>,4|C<3>}	114.1330	0.000	1	114.1330	0.000	1	111.6755	1.147	10	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(CHHO){1|H<1>,4|C<3>}	111.4640	0.000	1	111.4640	0.000	1	111.6755	1.147	10	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHS)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){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])(CHHS){1|H<1>,4|C<3>}	110.2950	0.000	1	110.2950	0.000	1	111.6755	1.147	10	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN[6]HH)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|C<4>,4|C<3>}	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>}	112.1160	0.000	1	112.1160	0.000	1	111.6755	1.147	10	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:S-4:	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<4>,4|C<3>}	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>}	110.8515	0.151	2	110.8515	0.023	2	110.8515	0.023	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	112.1210	0.000	1	112.1210	0.000	1	112.2565	0.037	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C[6a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	112.3920	0.000	1	112.3920	0.000	1	112.2565	0.037	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3){1|C<4>}	113.0370	0.000	1	113.0370	0.000	1	113.0370	0.000	1	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S-4:	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|S<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|C<4>}	109.3130	0.000	1	109.3130	0.000	1	109.3130	0.000	1	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H){1|H<1>}	112.1440	0.132	2	112.1440	0.017	2	112.9220	1.825	3	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3){1|C<4>}	114.4780	0.000	1	114.4780	0.000	1	112.9220	1.825	3	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC)	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<2>,1|S<4>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	112.1280	0.000	1	112.1280	0.000	1	112.3930	0.140	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH)	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<2>,1|S<4>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	112.6580	0.000	1	112.6580	0.000	1	112.3930	0.140	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(N[5]C[5]2)	N[5a](C[5a]C[5a]N[5])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(N[5]C[5]2){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]N[5])(N[5a]C[5a]H){1|C<3>,3|C<4>}	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	114.2790	0.000	1	114.2790	0.000	1	113.8620	0.348	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(N[5]C[5]2)	N[5a](C[5a]C[5a]N[5])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(N[5]C[5]2){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]N[5])(N[5a]C[5a]H){1|C<3>,3|C<4>}	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|H<1>}	113.4450	0.000	1	113.4450	0.000	1	113.8620	0.348	2	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:S-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:S-4:	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S){1|H<1>,1|S<4>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO){1|H<1>,2|C<3>}	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	111.5719	1.368	57	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	3:4:3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6])(N[5a]C[5a,6a])(C[6a]C[6a]2)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	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](C[5a]N[5a,6a]C[6])(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|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>}	111.6425	0.316	2	111.6425	0.100	2	111.6425	0.100	2	111.6425	0.100	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]C)(O[5a]C[5a])	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|C<4>}	C[5a](C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	109.7140	0.000	1	109.7140	0.000	1	109.7140	0.000	1	109.2740	0.387	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:3:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[5a]O)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[5a]O){1|Fe<10>,1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)(N[5a]N[5a]){2|C<4>,3|H<1>}	108.8340	0.000	1	108.8340	0.000	1	108.8340	0.000	1	109.2740	0.387	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	113.3100	0.000	1	113.3100	0.000	1	113.3100	0.000	1	113.3100	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	108.7980	0.000	1	108.7980	0.000	1	108.4540	0.090	3	108.0017	0.252	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	108.2440	0.000	1	108.2440	0.000	1	108.4540	0.090	3	108.0017	0.252	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	108.3200	0.000	1	108.3200	0.000	1	108.4540	0.090	3	108.0017	0.252	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|O<2>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	107.6625	0.291	4	107.6625	0.085	4	107.6625	0.085	4	108.0017	0.252	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	113.0930	0.000	1	113.0930	0.000	1	112.7427	0.715	3	110.5358	9.895	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	112.5675	1.117	2	112.5675	1.247	2	112.7427	0.715	3	110.5358	9.895	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	108.1260	0.000	1	108.1260	0.000	1	107.2255	1.622	2	110.5358	9.895	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	106.3250	0.000	1	106.3250	0.000	1	107.2255	1.622	2	110.5358	9.895	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.2475	1.087	2	107.2475	1.181	2	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.5030	0.000	1	107.5030	0.000	1	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.2120	0.000	1	107.7230	0.146	31	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.7067	0.377	30	107.7230	0.146	31	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|S<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	107.4520	0.000	1	107.4520	0.000	1	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.4725	0.740	2	107.4725	0.548	2	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH){1|S<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	107.8360	0.239	2	107.8360	0.057	2	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	110.1940	0.000	1	108.8435	3.648	2	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.4930	0.000	1	108.8435	3.648	2	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	109.6583	0.389	4	109.6583	0.151	4	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.9012	0.434	23	107.9012	0.188	23	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.2080	0.000	1	108.1288	0.259	38	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.1266	0.515	37	108.1288	0.259	38	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.3380	0.000	1	108.3380	0.000	1	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.2051	0.405	7	108.2051	0.164	7	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.3032	1.153	5	108.3032	1.330	5	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.6670	0.593	11	108.6670	0.352	11	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	107.8787	0.356	3	107.8787	0.127	3	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.4248	0.456	4	108.4248	0.208	4	108.0758	0.429	137	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	107.6260	0.000	1	107.6260	0.000	1	107.6260	0.000	1	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	107.7750	0.085	2	107.7750	0.007	2	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.0712	0.126	4	108.0712	0.016	4	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	107.9545	0.081	2	107.9545	0.007	2	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	107.9000	0.000	1	107.9000	0.000	1	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	111.2765	0.474	2	111.2765	0.225	2	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.1390	0.000	1	108.1390	0.000	1	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	108.1945	0.073	2	108.1945	0.005	2	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	109.4093	0.224	3	109.4093	0.050	3	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CFFH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CFFH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	109.3825	0.060	2	109.3825	0.004	2	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	107.9772	0.346	6	107.9772	0.120	6	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|H<1>,2|C<4>}	108.1880	0.000	1	108.1880	0.000	1	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.1120	0.086	2	108.1120	0.007	2	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.1066	0.406	16	108.1066	0.165	16	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	108.4610	0.000	1	108.4610	0.000	1	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	108.0346	0.550	8	108.0346	0.303	8	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.1107	0.512	4	108.1107	0.262	4	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.8765	0.078	2	108.8765	0.006	2	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	108.2950	0.000	1	108.2950	0.000	1	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	108.3920	0.000	1	108.3920	0.000	1	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	108.9280	0.000	1	108.9280	0.000	1	108.3266	0.564	62	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC3){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	111.6990	0.000	1	111.6990	0.000	1	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	111.1450	0.919	2	111.1450	0.845	2	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[5a]HH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[5a]HH){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	111.6060	0.352	3	111.6060	0.124	3	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	111.7270	0.000	1	111.7270	0.000	1	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	111.9430	0.000	1	111.9430	0.000	1	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CFFH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CFFH){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	112.8600	0.000	1	112.8600	0.000	1	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	111.6990	0.151	3	111.6990	0.023	3	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	110.9765	0.518	2	111.4575	0.289	8	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	111.6178	0.477	6	111.4575	0.289	8	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5]HH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5]HH){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	111.9000	0.000	1	111.9000	0.000	1	111.6188	0.279	21	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2O)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2O){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	108.2380	0.000	1	108.2380	0.000	1	107.9747	0.162	3	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]CO)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]CO){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	108.1750	0.000	1	108.1750	0.000	1	107.9747	0.162	3	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PPdCC)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PPdCC){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	107.5110	0.000	1	107.5110	0.000	1	107.9747	0.162	3	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PBCC)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PBCC){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	107.6527	0.189	3	107.6527	0.036	3	107.8281	0.240	7	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[5a]2W)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[5a]2W){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	107.8910	0.759	3	107.8910	0.576	3	107.8281	0.240	7	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2B)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2B){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	108.1660	0.000	1	108.1660	0.000	1	107.8281	0.240	7	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(H)	110.1140	0.000	1	110.1140	0.000	1	110.1140	0.000	1	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO){1|C<3>}	N[5a](C[5a]C[5a]S)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	118.0700	0.000	1	118.0700	0.000	1	118.0700	0.000	1	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3){1|C<3>}	N[5a](C[5a]C[5a]Si)(N[5a]N[5a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(H){2|C<3>}	106.0880	0.000	1	106.0880	0.000	1	106.0880	0.000	1	108.4925	1.870	234	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C[5a](C[5a]N[5a,5a]N[5a])(C[5a]N[5a]C)(S[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(CH3){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|C<3>}	C[5a](C[5a]N[5a,5a]N[5a])(C[5a]N[5a]C)(S[5a]N[5a]){1|C<3>,2|N<2>}	113.0050	0.000	1	113.0050	0.000	1	113.0050	0.000	1	110.8092	4.008	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CN)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CN)	111.6720	0.000	1	111.6720	0.000	1	111.6720	0.000	1	110.8092	4.008	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NN)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NN)	110.8835	0.411	2	110.8835	0.169	2	110.8835	0.169	2	110.8092	4.008	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C[5a](C[6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(N[5a]O[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]O[5a])(CH3){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|C<3>}	C[5a](C[6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(N[5a]O[5a]){1|H<1>,1|N<2>,2|C<3>}	107.6020	0.000	1	107.6020	0.000	1	107.6020	0.000	1	110.8092	4.008	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]C){2|C<4>,2|N<2>}	108.1450	0.346	4	108.1450	0.120	4	108.2308	0.081	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHN){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]C){2|C<4>,2|N<2>}	108.1887	0.203	4	108.1887	0.041	4	108.2308	0.081	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHO){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]C){2|C<4>,2|N<2>}	108.4865	0.275	2	108.4865	0.076	2	108.2308	0.081	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){1|Cl<1>,1|N<3>,2|C<3>}	107.7290	0.000	1	107.7290	0.000	1	107.7290	0.000	1	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(C[5a]N[5a]C){1|C<4>,2|N<2>,3|C<3>}	108.3955	0.121	2	108.3955	0.015	2	108.3955	0.015	2	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CClHH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CClHH){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	112.3230	0.000	1	112.3230	0.000	1	111.7764	0.641	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CF3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CF3){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN){2|C<3>}	113.3570	0.000	1	113.3570	0.000	1	111.7764	0.641	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	111.3900	0.000	1	111.4718	0.445	6	111.7764	0.641	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	111.4882	0.744	5	111.4718	0.445	6	111.7764	0.641	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|H<1>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	111.3530	0.000	1	111.3530	0.000	1	111.7764	0.641	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	111.9000	0.000	1	111.9000	0.000	1	111.7764	0.641	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCCH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCCH){3|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	111.5850	0.006	2	111.5850	0.000	2	111.6110	0.003	4	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCHH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCHH){3|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,5|C<3>}	111.6890	0.000	1	111.6890	0.000	1	111.6110	0.003	4	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CH3){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>}	111.5850	0.000	1	111.5850	0.000	1	111.6110	0.003	4	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	109.6030	0.000	1	109.6030	0.000	1	109.8237	0.534	16	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	110.9800	0.000	1	110.9800	0.000	1	109.8237	0.534	16	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	109.3773	0.870	6	109.3773	0.757	6	109.8237	0.534	16	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|C<3>,1|C<4>,1|H<1>}	109.7460	0.000	1	109.9085	0.045	4	109.8237	0.534	16	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	109.9627	0.222	3	109.9085	0.045	4	109.8237	0.534	16	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	110.1745	0.572	4	110.1745	0.327	4	109.8237	0.534	16	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2Ir)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]P)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2Ir){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]P)(N[5a]N[5a]C){1|C<4>,1|P<4>,2|N<2>}	108.0705	0.375	2	108.0705	0.141	2	108.2341	0.144	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2O)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]P)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2O){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]P)(N[5a]N[5a]C){1|C<4>,1|P<4>,2|N<2>}	108.1345	0.100	2	108.1345	0.010	2	108.2341	0.144	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2Pd)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]P)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2Pd){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]P)(N[5a]N[5a]C){1|C<4>,1|P<4>,2|N<2>}	108.3218	0.452	6	108.3218	0.205	6	108.2341	0.144	10	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(PC[6a]2Cu)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(PC[6a]2Cu){3|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(C[6a]C[6a]2){2|H<1>,4|C<3>}	108.9120	0.000	1	108.9120	0.000	1	108.9120	0.000	1	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(C[5a]N[5a]Si)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(SiC3){3|C<3>}	N[5a](C[5a]C[5a]Si)(N[5a]N[5a]){2|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(C[5a]N[5a]Si){1|H<1>,1|N<3>,4|C<3>}	107.0880	0.000	1	107.0880	0.000	1	107.0880	0.000	1	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(SiC3){3|C<3>}	N[5a](C[5a]C[5a]Si)(N[5a]N[5a]){2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(C[6a]C[6a]2){2|H<1>,4|C<3>}	106.8670	0.000	1	106.8670	0.000	1	106.8670	0.000	1	109.5254	2.507	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	109.1040	0.000	1	109.1040	0.000	1	108.7725	0.139	11	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHN)	108.8020	0.000	1	108.8020	0.000	1	108.7725	0.139	11	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	109.3130	0.000	1	109.3130	0.000	1	108.7725	0.139	11	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	108.5810	0.391	4	108.5810	0.153	4	108.7725	0.139	11	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	108.7385	0.355	4	108.7385	0.126	4	108.7725	0.139	11	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH){1|C<3>,1|N<2>}	109.0250	0.000	1	109.0250	0.000	1	109.0123	1.028	3	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){2|C<3>}	110.0200	0.000	1	110.0200	0.000	1	109.0123	1.028	3	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHHO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHHO){2|C<3>}	107.9920	0.000	1	107.9920	0.000	1	109.0123	1.028	3	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCHH)	111.7180	0.000	1	111.7180	0.000	1	112.4210	0.284	21	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]CH)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]CH)	111.2770	0.000	1	111.2770	0.000	1	112.4210	0.284	21	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]HH)	113.0350	0.000	1	113.0350	0.000	1	112.4210	0.284	21	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	112.6240	0.379	2	112.6240	0.144	2	112.4210	0.284	21	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|N<2>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	112.6340	0.267	11	112.4728	0.216	16	112.4210	0.284	21	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	112.1180	0.634	5	112.4728	0.216	16	112.4210	0.284	21	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:P-4:	C[5a](C[5a]C[5a]P)(N[5a]O[5a])(CH3)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(PC[6a]2O)	C[5a](C[5a]C[5a]P)(N[5a]O[5a])(CH3){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|P<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(PC[6a]2O)	111.3650	0.000	1	111.3650	0.000	1	111.3650	0.000	1	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN){1|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|S<4>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>}	111.3880	0.000	1	111.3880	0.000	1	111.3880	0.000	1	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2S)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	C[5a](N[5a]N[5a]Ir)(C[5a]N[5a]P)(PC[6a]2S)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2S){1|Ir<6>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|Ir<6>,1|P<4>}	C[5a](N[5a]N[5a]Ir)(C[5a]N[5a]P)(PC[6a]2S)	107.4500	0.000	1	107.4500	0.000	1	107.4500	0.000	1	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a]){2|C<4>}	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	109.6720	0.000	1	109.6720	0.000	1	109.6720	0.000	1	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:Si-4:	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(SiC3){1|H<1>}	N[5a](C[5a]C[5a]Si)(N[5a]N[5a]){1|Si<4>,1|H<1>}	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	107.4490	0.000	1	107.4490	0.000	1	107.4490	0.000	1	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:2:	3:3:4:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3){1|C<3>}	N[5a](C[5a]C[5a]Si)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH){2|C<3>}	107.0300	0.000	1	107.0300	0.000	1	107.0300	0.000	1	110.7007	3.933	41	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|H<1>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<4>}	108.0800	0.000	1	108.0800	0.000	1	108.9367	0.585	3	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CN[5a]HH)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CN[5a]HH){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<3>}	109.3650	0.262	2	109.3650	0.068	2	108.9367	0.585	3	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|Br<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|C<3>}	113.5360	0.000	1	113.5360	0.000	1	112.9665	0.649	2	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|Br<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|N<3>}	112.3970	0.000	1	112.3970	0.000	1	112.9665	0.649	2	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3){1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	114.5240	0.000	1	114.5240	0.000	1	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3){1|C<4>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	114.0315	0.662	4	114.0315	0.439	4	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	114.8650	0.000	1	114.8650	0.000	1	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	115.1485	0.565	2	115.3013	0.230	3	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	115.6070	0.000	1	115.3013	0.230	3	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	114.3870	0.083	2	114.3870	0.007	2	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC[6a]HH){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	115.3190	0.000	1	115.3190	0.000	1	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CClHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CClHH){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	112.5705	0.248	2	112.5705	0.062	2	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	114.4277	0.224	3	114.4277	0.050	3	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	113.3192	2.075	4	114.3096	1.542	14	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	114.7057	0.427	10	114.3096	1.542	14	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	114.6180	0.000	1	114.6180	0.000	1	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|H<1>}	114.9110	1.369	2	114.9110	1.874	2	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	115.2475	0.486	2	115.2475	0.236	2	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS){1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	115.6710	0.074	2	115.6710	0.005	2	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	116.6380	0.000	1	116.6380	0.000	1	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CN[5]HH)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CN[5]HH){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C){1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|Cl<1>}	115.3780	0.000	1	115.3780	0.000	1	114.5641	1.156	40	114.1179	3.138	45	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-2:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3){1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|N<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<2>}	116.3550	0.171	2	116.3550	0.029	2	116.0103	0.371	3	113.8570	18.795	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-2:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<4>,2|N<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<3>}	115.3210	0.000	1	115.3210	0.000	1	116.0103	0.371	3	113.8570	18.795	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|O<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH){1|H<1>}	107.3970	0.000	1	107.3970	0.000	1	107.3970	0.000	1	113.8570	18.795	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CF3)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CF3){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO){1|C<3>}	109.2485	0.736	2	109.2485	0.542	2	108.8903	0.354	4	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO){1|C<3>}	108.5930	0.000	1	108.5930	0.000	1	108.8903	0.354	4	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO){1|C<3>}	108.4710	0.000	1	108.4710	0.000	1	108.8903	0.354	4	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-3:	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CC[6a]HH){1|C<3>}	N[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N[6]-3:	C[5a](C[5a]O[5a]N[6])(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]O[5a]N[6])(N[5a]C[5a])(CC3){3|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|N<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,4|H<1>}	109.2140	0.000	1	109.2140	0.000	1	109.2140	0.000	1	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	113.7025	0.834	2	113.7025	0.695	2	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	115.1860	0.000	1	115.1860	0.000	1	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	114.2815	0.276	2	114.2815	0.076	2	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	115.4740	0.000	1	115.4740	0.000	1	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	116.2663	0.369	3	116.2663	0.136	3	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	113.7980	0.000	1	113.7980	0.000	1	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	115.0860	0.714	3	115.0860	0.510	3	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO){1|H<1>}	114.3260	0.000	1	114.3260	0.000	1	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO){1|H<1>}	114.5100	0.000	1	114.5100	0.000	1	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	115.8897	0.335	4	115.8897	0.112	4	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O){1|N<3>}	115.8497	0.347	3	115.8497	0.120	3	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	114.6405	1.504	2	114.6405	2.262	2	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	114.4810	0.000	1	114.4810	0.000	1	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	114.7511	0.285	8	114.7511	0.081	8	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	115.9490	0.000	1	115.9490	0.000	1	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	116.0315	0.172	2	116.0315	0.030	2	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	115.2405	0.202	2	115.2405	0.041	2	115.1234	0.705	38	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){1|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2){1|C<3>,2|F<1>,3|C<4>}	113.8640	0.000	1	113.8640	0.000	1	114.1995	0.225	2	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){1|C<4>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	114.5350	0.000	1	114.5350	0.000	1	114.1995	0.225	2	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|P<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2){1|N<3>}	117.5062	0.152	4	117.5062	0.023	4	117.5062	0.023	4	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O){1|H<1>}	109.2970	0.051	4	109.2970	0.003	4	109.2970	0.003	4	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mn<6>}	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|Mn<6>}	108.5550	0.000	1	108.5550	0.000	1	108.7140	0.037	3	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mn<6>}	N[5a](N[5a]N[5a]Mn)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	108.6580	0.000	1	108.6580	0.000	1	108.7140	0.037	3	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	N[5a](N[5a]N[5a]Mo)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mo<8>}	N[5a](N[5a]N[5a]Mo)(C[5a]C[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	108.9290	0.000	1	108.9290	0.000	1	108.7140	0.037	3	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:3:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Si)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Si){3|C<3>}	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O){1|C<3>}	107.0670	0.000	1	107.0670	0.000	1	107.0670	0.000	1	113.7371	8.756	58	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]CH)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCHH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]CH){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCHH){1|C<4>}	109.3770	0.000	1	109.3770	0.000	1	109.0440	0.095	3	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]HS)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CHHO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]HS){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CHHO){1|C<3>}	108.7690	0.000	1	108.7690	0.000	1	109.0440	0.095	3	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CC[6]HH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CC[6]HH){1|C<4>}	108.9860	0.000	1	108.9860	0.000	1	109.0440	0.095	3	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3){1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<2>}	114.6167	0.277	3	114.8258	0.130	5	115.2748	0.368	13	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<3>}	115.1395	0.200	2	114.8258	0.130	5	115.2748	0.368	13	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<3>}	114.5350	0.000	1	114.5350	0.000	1	115.2748	0.368	13	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6]HH){1|C<4>}	115.7970	0.000	1	115.7970	0.000	1	115.2748	0.368	13	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH){1|N<3>}	115.8850	0.000	1	115.8850	0.000	1	115.2748	0.368	13	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3){1|N<3>}	116.1460	0.185	2	116.1460	0.034	2	115.2748	0.368	13	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]P)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|P<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]P){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3){1|P<3>}	115.3117	0.259	3	115.3117	0.067	3	115.2748	0.368	13	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-4:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PO3)	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|P<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PO3){1|C<3>}	114.8550	0.000	1	114.8550	0.000	1	114.8550	0.000	1	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-4:	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|S<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO){1|C<4>}	114.0740	0.000	1	114.0740	0.000	1	113.9315	0.041	2	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-4:	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|S<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO){1|C<3>}	113.7890	0.000	1	113.7890	0.000	1	113.9315	0.041	2	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:P-4:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2Pt)	N[5a](C[5a]C[5a]P)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PPtCC)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2Pt){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]C){1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PPtCC){1|C<4>}	110.0740	0.000	1	110.0740	0.000	1	108.6878	0.590	6	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:P-4:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3)	N[5a](C[5a]C[5a]P)(N[5a]N[5a]B)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3){1|B<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]B){1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3){1|B<4>}	108.2523	0.217	4	108.2523	0.047	4	108.6878	0.590	6	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:P-4:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PPtCC)	N[5a](C[5a]C[5a]P)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2Pt)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PPtCC){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]C){1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2Pt){1|C<4>}	109.0440	0.000	1	109.0440	0.000	1	108.6878	0.590	6	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:2:4:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3){1|C<3>}	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	112.7351	9.707	26	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(CH3)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	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>}	110.9770	0.000	1	110.9770	0.000	1	110.9770	0.000	1	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3){1|C<3>,1|N<3>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	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>}	111.0380	0.000	1	111.0380	0.000	1	111.0380	0.000	1	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3){2|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C){1|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>}	110.5750	0.000	1	110.6805	0.022	2	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3){2|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.7860	0.000	1	110.6805	0.022	2	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|Br<1>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	111.2130	0.000	1	111.2130	0.000	1	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	111.4030	0.000	1	111.4303	0.093	3	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	111.4440	0.430	2	111.4303	0.093	3	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.9420	0.000	1	110.9420	0.000	1	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){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>}	111.2180	0.000	1	111.2180	0.000	1	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	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>}	111.2977	0.216	3	111.2977	0.047	3	111.1744	0.109	11	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O)	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CH3){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O){1|H<1>,2|C<3>}	111.6530	0.000	1	111.6530	0.000	1	111.6530	0.000	1	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	108.0680	0.000	2	108.0680	0.000	2	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|N<3>}	109.0740	0.581	2	109.0740	0.338	2	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|P<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|P<4>}	109.0714	0.637	8	109.0714	0.405	8	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|S<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|S<3>}	109.6775	0.076	2	109.6775	0.006	2	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|Ir<8>,1|C<4>}	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|Ir<8>}	109.6110	0.000	1	109.6110	0.000	1	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|F<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]F){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|F<1>}	110.1210	0.000	1	110.1210	0.000	1	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	110.5130	0.000	1	110.7000	0.832	6	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	110.7374	1.014	5	110.7000	0.832	6	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	108.7413	1.259	18	108.7413	1.585	18	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]2H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]2H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	109.1010	0.000	1	109.1010	0.000	1	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CC)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CC){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	111.0320	0.000	1	111.0320	0.000	1	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HH)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	109.6190	0.000	1	109.6190	0.000	1	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CH3){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H){1|H<1>}	109.0341	0.488	11	109.0341	0.238	11	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	109.5790	0.000	1	109.5790	0.000	1	109.2035	1.151	55	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	110.1380	0.000	1	110.1380	0.000	1	110.1380	0.000	1	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br){1|B<4>}	108.9320	0.000	1	108.9320	0.000	1	110.1836	1.081	12	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CF3){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]C)2(Br){1|B<4>}	111.1783	0.315	3	111.1783	0.099	3	110.1836	1.081	12	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]C)2(Br){1|C<3>}	110.3370	0.164	2	110.2181	0.541	7	110.1836	1.081	12	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]C)2(Br){1|C<4>}	110.1706	0.892	5	110.2181	0.541	7	110.1836	1.081	12	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]C)2(Br){1|H<1>}	108.2090	0.000	1	108.2090	0.000	1	110.1836	1.081	12	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]C)2(Cl){1|C<4>}	109.7820	0.000	1	109.7820	0.000	1	109.7764	0.078	7	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]C)2(Cl){1|B<4>}	109.6670	0.000	1	109.6670	0.000	1	109.7764	0.078	7	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]C)2(Cl){1|C<4>}	109.9317	0.294	3	109.9145	0.059	4	109.7764	0.078	7	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]C)2(Cl){1|C<4>}	109.8630	0.000	1	109.9145	0.059	4	109.7764	0.078	7	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(Cl)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]C)2(Cl){1|H<1>}	109.3280	0.000	1	109.3280	0.000	1	109.7764	0.078	7	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	110.1278	0.522	8	110.1278	0.273	8	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|B<3>}	111.0860	0.000	1	110.4885	0.714	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	109.8910	0.000	1	110.4885	0.714	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	110.8010	0.192	2	110.8010	0.037	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	112.3650	0.000	1	111.0505	0.773	4	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	110.6123	0.088	3	111.0505	0.773	4	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	110.9017	0.381	4	110.6452	0.177	15	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	110.5519	0.410	11	110.6452	0.177	15	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	110.5011	0.686	8	110.5011	0.470	8	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]P)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|P<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]P){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|P<3>}	111.2610	0.000	1	111.2610	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCF)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCF){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	112.2404	0.656	7	112.2404	0.430	7	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	111.1713	0.783	3	111.1713	0.613	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	110.3621	1.074	7	110.3621	1.153	7	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	110.9520	0.175	2	110.9520	0.031	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	110.3810	0.000	1	110.3810	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	110.8730	0.000	1	110.8730	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	109.4680	0.000	1	109.4680	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	110.3960	0.000	1	110.3960	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	110.9197	0.150	3	110.9197	0.022	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]2H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]2H){2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	110.8350	0.000	1	110.8350	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	111.2960	0.000	1	111.2960	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]2H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]2H){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	110.2043	0.121	3	110.2043	0.015	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	110.2477	0.171	3	110.2477	0.029	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	112.2655	0.223	2	112.2655	0.050	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	112.1867	0.714	3	112.1867	0.510	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	113.1415	0.329	2	113.1415	0.108	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	112.4860	0.000	1	112.4300	0.030	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	112.4020	0.236	2	112.4300	0.030	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	112.0900	0.000	1	112.0900	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	112.7365	0.078	2	112.7365	0.006	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CFFH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CFFH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	111.6970	0.000	1	111.6970	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]2){1|N<2>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	111.5570	0.000	1	111.5570	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	110.1200	0.000	1	110.1200	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	109.4133	0.404	3	109.4133	0.163	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	110.6418	1.155	25	110.6418	1.334	25	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	110.3810	0.000	1	110.3810	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	110.3230	0.000	1	110.3230	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	111.2230	0.051	3	111.1320	0.018	5	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	110.9955	0.076	2	111.1320	0.018	5	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	112.7687	0.248	3	112.4820	0.370	4	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	111.6220	0.000	1	112.4820	0.370	4	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	110.7440	0.657	32	110.8890	0.279	128	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	110.7490	0.000	1	110.8890	0.279	128	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	110.9393	0.474	95	110.8890	0.279	128	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	111.2010	0.000	1	111.2010	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.0850	0.000	1	110.0850	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	109.4910	1.997	2	109.5727	2.014	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	109.7360	0.000	1	109.5727	2.014	3	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	105.6686	6.405	8	105.6686	41.030	8	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	109.6320	0.000	1	109.6320	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]P)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]P){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|P<3>}	111.4624	0.310	7	111.2969	0.224	10	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]P)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]P){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	110.9107	0.634	3	111.2969	0.224	10	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]S)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|S<4>}	111.3010	0.611	2	111.3010	0.373	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]W)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|W<6>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]W){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|W<6>}	110.9205	0.278	2	110.9205	0.077	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	110.9355	0.234	2	110.9355	0.055	2	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]N)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN3){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]N){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	113.0350	0.000	1	113.0350	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]HH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	111.5740	0.000	1	111.5740	0.000	1	110.7702	2.420	289	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CF3)	N[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]C)	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CF3){1|B<4>,1|C<3>}	N[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]C){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C)(H){1|B<4>,1|C<3>,1|N<3>}	113.3160	0.000	2	113.3160	0.000	2	113.1583	0.075	3	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CH3)	N[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CH3){1|C<3>,1|S<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C)(H){2|C<3>}	112.8430	0.000	1	112.8430	0.000	1	113.1583	0.075	3	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CC3)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CC3){1|C<3>,1|N<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(H){1|Pd<4>,2|C<3>}	112.6520	0.000	1	112.6520	0.000	1	112.7067	0.037	3	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH){1|C<3>,1|O<2>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(H){1|C<3>,1|S<4>}	112.7340	0.264	2	112.7340	0.070	2	112.7067	0.037	3	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br){2|C<3>}	111.4290	0.373	2	111.4290	0.139	2	111.4290	0.139	2	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.2830	0.000	1	112.2830	0.000	1	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.4475	0.274	2	112.4475	0.075	2	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.3820	0.000	1	112.4860	0.022	2	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.5900	0.000	1	112.4860	0.022	2	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C)(H){1|S<2>,2|C<3>}	114.4135	0.067	2	114.4135	0.005	2	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H){3|C<3>}	113.7527	0.528	3	113.7527	0.279	3	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.9495	0.063	2	112.8503	0.031	3	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.6520	0.000	1	112.8503	0.031	3	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H){3|C<3>}	112.8720	0.000	1	112.8720	0.000	1	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.9508	0.194	9	112.8848	0.100	21	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.8797	0.280	3	112.8848	0.100	21	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,2|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	113.0780	0.129	2	112.8848	0.100	21	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.8970	0.000	1	112.8848	0.100	21	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.6183	0.575	4	112.8848	0.100	21	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	113.1840	0.000	1	112.8848	0.100	21	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	112.6750	0.000	1	112.8848	0.100	21	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H){2|C<3>}	112.9655	0.035	2	112.9655	0.001	2	112.9776	0.289	37	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a,6a]I)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(I)	C[5a](C[5a]C[5a,6a]I)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|I<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(I){2|C<3>}	111.5590	0.007	2	111.5590	0.000	2	111.5590	0.000	2	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	111.2670	0.003	2	111.5550	0.150	21	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	111.5853	0.395	19	111.5550	0.150	21	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Ir<6>,1|C<3>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<3>}	110.2090	0.000	1	110.2090	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Pd<4>,1|H<1>}	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Pd<4>}	109.4695	0.008	4	109.4695	0.000	4	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Pd<4>,1|C<4>}	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Pd<4>}	105.9660	0.000	1	105.9660	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	110.9567	0.204	3	110.9567	0.042	3	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	111.2450	0.413	2	111.2450	0.171	2	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.0040	0.478	5	111.0040	0.229	5	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.3130	0.000	1	111.3130	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|Cu<5>,1|C<3>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>,1|N<3>}	111.5940	0.000	1	111.5940	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|S<2>,2|C<3>}	112.4570	0.000	1	112.4570	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	112.6911	0.318	20	112.6911	0.101	20	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|B<3>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|B<3>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(H){1|C<3>,2|O<2>}	112.5540	0.000	1	112.5540	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	112.7570	0.000	1	112.7570	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	113.5995	0.333	2	113.5995	0.111	2	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	112.6320	0.000	1	112.6320	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Cu<3>,1|C<3>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>,1|N<3>}	112.3530	0.000	1	112.1213	0.077	3	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Cu<4>,1|C<3>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>,1|N<3>}	112.0055	0.272	2	112.1213	0.077	3	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Ir<6>,1|C<3>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<3>}	112.6508	0.265	6	112.6508	0.070	6	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Os<6>,1|C<3>}	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Os<6>,1|C<3>,1|N<3>}	112.7530	0.559	8	112.7530	0.312	8	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pd<4>,1|C<3>}	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>,1|N<3>}	112.8817	0.406	3	112.8817	0.165	3	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>,1|N<3>}	112.5020	0.375	2	112.5020	0.140	2	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Pt<4>,2|C<3>}	113.0300	0.000	1	113.0300	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<4>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Pt<4>}	111.2470	0.000	1	111.2470	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Pt<4>,2|N<3>}	112.9755	0.220	2	112.9755	0.048	2	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>,1|N<3>}	112.9070	0.539	10	112.9070	0.291	10	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Ru<9>,1|C<4>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Ru<9>}	111.6745	0.821	2	111.6745	0.674	2	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	110.8870	0.000	1	110.8870	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	110.9970	0.000	1	111.2190	0.061	8	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.5110	0.000	1	111.2190	0.061	8	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.1560	0.250	4	111.2190	0.061	8	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<2>,1|P<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.1160	0.000	1	111.2190	0.061	8	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.5040	0.000	1	111.2190	0.061	8	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.0692	1.174	4	111.0692	1.379	4	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	112.1450	0.000	1	111.3340	0.250	9	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.2326	0.425	8	111.3340	0.250	9	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	110.9897	0.158	7	110.9897	0.025	7	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	111.2610	0.554	3	111.4943	0.251	11	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	112.6240	0.000	1	111.4943	0.251	11	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	111.4329	0.268	7	111.4943	0.251	11	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	111.7492	0.359	5	111.7492	0.129	5	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.1959	0.398	11	111.2382	0.148	26	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.1085	0.136	2	111.2382	0.148	26	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.3145	0.434	11	111.2382	0.148	26	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	110.9740	0.000	1	111.2382	0.148	26	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	111.3860	0.000	1	111.2382	0.148	26	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	111.6250	0.000	1	111.6250	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	110.6020	0.000	1	110.6020	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Co<4>,1|C<4>}	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Co<4>}	106.3110	0.000	1	108.1863	2.678	3	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Co<6>,1|C<3>}	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Co<6>}	109.1240	0.283	2	108.1863	2.678	3	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Cr)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Cr<6>,1|C<4>}	N[5a](N[5a]C[5a]Cr)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Cr<6>}	106.2220	0.457	2	106.2220	0.209	2	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Cu<5>,1|C<4>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Cu<5>}	106.2840	0.000	1	106.2840	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Fe<6>,1|C<3>}	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Fe<6>}	109.0930	1.070	4	109.0930	1.146	4	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Mo<6>,1|C<4>}	N[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Mo<6>}	110.6565	0.483	2	110.6565	0.233	2	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Ni<6>,1|C<4>}	N[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Ni<6>}	106.5990	0.000	1	106.5990	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<4>}	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	111.0445	0.547	2	111.7600	1.172	11	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<4>}	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	111.9412	1.203	8	111.7600	1.172	11	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<4>}	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|O<1>,2|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	111.7410	0.000	1	111.7600	1.172	11	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Pt<4>,1|C<4>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Pt<4>}	108.7665	0.436	4	108.7665	0.190	4	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Ru<6>,1|C<4>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Ru<6>}	106.1990	0.000	1	106.1990	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Si)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Si<4>,1|C<4>}	N[5a](N[5a]C[5a]Si)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Si<4>}	111.1287	0.701	25	111.1287	0.491	25	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Zn<4>,1|C<4>}	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|Zn<4>}	107.3070	0.000	1	107.3070	0.000	1	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]Si[4,4]C[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Si<5>,1|C<4>}	N[5a](N[5a]Si[4,4]C[5a])(C[5a]C[5a]C){1|Cl<1>,1|Si<5>,1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C)2(H){1|Si<5>}	111.5550	0.000	2	110.8290	0.341	6	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	N[5a](N[5a]Si[4,4]C[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Si<5>,1|C<4>}	N[5a](N[5a]Si[4,4]C[5a])(C[5a]C[5a]C){1|Si<5>,1|C<4>,1|H<1>,3|N<3>}	C[5a](C[5a]N[5a]C)2(H){1|Si<5>}	110.4660	0.202	4	110.8290	0.341	6	111.3677	1.949	237	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|I<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	111.1100	0.000	1	111.1100	0.000	1	111.1100	0.000	1	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(PC[6a]2Au)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(PC[6a]2Au){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C){2|H<1>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H){1|C<4>}	109.4410	0.000	1	109.4410	0.000	1	109.4410	0.000	1	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	111.6110	0.000	1	111.6110	0.000	1	111.6110	0.000	1	110.9868	2.499	665	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:O-2:	C[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CH3)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH)	C[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CH3){2|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH){1|H<1>,2|C<3>}	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CH3){1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	114.7370	0.000	1	114.7370	0.000	1	114.7370	0.000	1	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CCCH)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CCCH){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	109.6400	0.000	1	109.6400	0.000	1	108.7300	0.537	5	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC[6a]HO)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC[6a]HO){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	108.9090	0.000	1	108.9090	0.000	1	108.7300	0.537	5	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CH3){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	107.9960	0.000	1	107.9960	0.000	1	108.7300	0.537	5	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CH3){3|C<3>}	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	107.9670	0.000	1	107.9670	0.000	1	108.7300	0.537	5	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CHHO)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CHHO){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	109.1380	0.000	1	109.1380	0.000	1	108.7300	0.537	5	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CCHH){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	115.5810	0.000	1	115.5810	0.000	1	115.2755	0.264	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CC[6a]2H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CC[6a]2H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	115.5465	0.340	2	115.5465	0.116	2	115.2755	0.264	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|Cl<1>,1|C<4>,2|C<3>}	114.4910	0.000	1	114.4910	0.000	1	115.2755	0.264	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){3|C<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	114.8280	0.000	1	114.8280	0.000	1	115.2755	0.264	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CHHS)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CHHS){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	115.6600	0.000	1	115.6600	0.000	1	115.2755	0.264	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CCHH)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CCHH){3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|N<2>,1|N<3>,1|S<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>}	113.4300	0.000	1	113.4300	0.000	1	113.4300	0.000	1	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	115.6697	0.580	6	115.6697	0.336	6	115.6697	0.336	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]C)(NC){1|C<4>,1|O<2>,2|H<1>}	110.1100	0.484	2	110.1100	0.234	2	110.1100	0.234	2	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CC3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CC3){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|N<3>}	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>}	113.2820	0.000	1	113.2820	0.000	1	113.2820	0.000	1	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]B){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN){1|B<4>}	109.2340	0.000	1	109.2340	0.000	1	109.2340	0.000	1	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)2(NN){1|C<4>}	109.5507	0.564	3	109.5507	0.318	3	109.6124	0.174	5	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(NO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)2(NO){1|H<1>}	109.7050	0.181	2	109.7050	0.033	2	109.6124	0.174	5	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|C<4>}	110.0525	0.097	2	110.0525	0.009	2	110.0525	0.009	2	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|S<2>}	C[5a](C[5a]N[5a]C)2(SS){1|C<4>}	110.6840	0.372	2	110.6840	0.138	2	110.2250	0.599	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<4>}	111.0030	0.000	1	111.0030	0.000	1	110.2250	0.599	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS){1|C<3>,2|C<4>}	110.3000	0.000	1	110.3000	0.000	1	110.2250	0.599	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(SC[5])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]C)2(SC[5]){1|H<1>}	108.9820	0.000	1	108.9820	0.000	1	110.2250	0.599	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(SC[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]C)2(SC[5a]){1|H<1>}	109.6970	0.000	1	109.6970	0.000	1	110.2250	0.599	6	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Se-2:	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SeC[5])	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|Se<2>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SeC[5]){1|C<3>,1|H<1>,1|N<2>}	111.4220	0.000	1	111.4220	0.000	1	109.7885	5.337	2	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Se-2:	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(SeC[5])	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|Se<2>,1|C<4>}	C[5a](C[5a]N[5a]C)2(SeC[5]){1|H<1>}	108.1550	0.000	1	108.1550	0.000	1	109.7885	5.337	2	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cl<1>,2|C<3>,2|H<1>}	108.4600	0.000	1	108.4600	0.000	1	108.4600	0.000	1	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN){1|C<3>}	112.6540	0.000	1	111.3100	3.613	2	111.1236	0.855	14	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){2|N<2>,2|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN){1|C<3>}	109.9660	0.000	1	111.3100	3.613	2	111.1236	0.855	14	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC){1|C<3>}	112.4665	0.166	2	112.4665	0.028	2	111.1236	0.855	14	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN){1|C<3>}	111.4190	0.235	4	111.4190	0.055	4	111.1236	0.855	14	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)2(NN){1|C<3>}	110.4168	0.241	6	110.4168	0.058	6	111.1236	0.855	14	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(SC[5])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|Re<6>,1|C<4>}	N[5a](N[5a]C[5a]Re)(C[5a]C[5a]C){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]C)2(SC[5]){1|Re<6>}	105.2605	1.770	2	105.2605	3.133	2	105.2605	3.133	2	111.3209	7.465	56	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(CH3)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C){3|C<3>}	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>}	110.7433	0.314	3	110.7433	0.099	3	110.7433	0.099	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	113.9410	0.000	1	113.9410	0.000	1	113.9410	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,2|C<3>}	111.6490	0.346	3	111.6490	0.120	3	111.6490	0.120	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3){2|C<3>,2|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C){3|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>}	111.7960	0.000	1	111.7960	0.000	1	111.7960	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CH3){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	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>}	109.6310	0.000	1	109.6310	0.000	1	109.6310	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HH){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|C<4>}	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>}	110.0340	0.000	1	110.0340	0.000	1	110.3840	0.245	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HS)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HS){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|C<4>}	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>}	110.7340	0.000	1	110.7340	0.000	1	110.3840	0.245	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CF3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CF3){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	110.9997	0.342	3	110.9997	0.117	3	110.9997	0.117	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|C<4>}	108.7060	0.000	1	108.7060	0.000	1	108.7060	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CH3){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){2|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>}	110.7480	0.368	2	110.7480	0.135	2	110.7480	0.135	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	112.3740	0.000	1	112.3740	0.000	1	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	113.1455	0.008	2	113.1455	0.000	2	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<4>}	112.9100	0.000	1	112.9100	0.000	1	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|S<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<4>}	112.0185	0.207	2	112.0185	0.043	2	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|Cl<1>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<4>}	112.3035	0.144	2	112.3035	0.021	2	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	110.5730	0.000	1	110.5730	0.000	1	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS){1|C<4>}	112.1590	0.853	2	112.1590	0.727	2	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO){1|C<3>}	111.6010	0.000	1	111.6010	0.000	1	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<4>}	111.2560	0.000	1	111.2560	0.000	1	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<4>}	110.1510	0.000	1	110.1510	0.000	1	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	111.6670	1.021	2	111.6670	1.043	2	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	111.4282	0.334	6	111.4282	0.112	6	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<4>}	111.5487	0.325	3	111.5487	0.106	3	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<4>}	111.1510	0.000	1	111.1510	0.000	1	111.7622	0.586	26	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(C[5]C[5]2)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(C[5]C[5]2){1|H<1>,2|C<4>,2|N<2>}	111.1370	0.000	1	111.1370	0.000	1	111.1370	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH){1|C<4>,1|N<2>,1|N<3>,1|S<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|C<4>,2|C<3>}	111.4070	0.000	1	111.4070	0.000	1	110.5254	0.434	20	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)2{1|H<1>,1|N<2>,1|N<3>,2|C<4>}	110.4789	0.643	19	110.4789	0.413	19	110.5254	0.434	20	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6]N[6]2)	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CCHH){1|C<4>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6]N[6]2){1|C<4>,2|C<3>}	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CF3){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	113.5690	0.000	1	113.5690	0.000	1	111.1013	1.587	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){2|C<3>,3|H<1>}	110.4993	0.361	4	110.4993	0.130	4	111.1013	1.587	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN){1|C<2>,1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<2>,1|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	111.0420	0.000	1	111.0420	0.000	1	111.1013	1.587	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	108.8060	0.068	2	108.8060	0.005	2	109.6513	0.888	8	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CFFH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CFFH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH){1|C<4>}	111.3330	0.000	1	111.3330	0.000	1	109.6513	0.888	8	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|C<4>}	109.2960	0.000	1	109.2960	0.000	1	109.6513	0.888	8	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	109.6190	0.000	1	109.6190	0.000	1	109.6513	0.888	8	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)2(NOO){1|H<1>}	108.6950	0.000	1	108.6950	0.000	1	109.6513	0.888	8	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3){2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	110.3030	0.000	1	110.3030	0.000	1	109.6513	0.888	8	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	110.3520	0.000	1	110.3520	0.000	1	109.6513	0.888	8	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(N[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]C)2(N[5a]C[5a]2){2|N<2>,3|H<1>}	109.4860	0.000	1	109.4860	0.000	1	109.4860	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<3>,1|O<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	111.7310	0.221	2	111.7310	0.049	2	111.7310	0.049	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CF3)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CF3){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|N<3>}	112.7340	0.000	1	112.7340	0.000	1	112.7340	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CF3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CF3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	113.4150	0.000	1	113.3660	0.005	2	112.6735	0.473	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CF3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CF3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	113.3170	0.000	1	113.3660	0.005	2	112.6735	0.473	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CFFH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CFFH){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	112.9860	0.000	1	112.9860	0.000	1	112.6735	0.473	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	111.8725	0.101	2	111.8725	0.010	2	112.6735	0.473	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO){2|C<3>}	112.5780	0.000	1	112.5780	0.000	1	112.6735	0.473	6	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CF3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CF3){1|N<3>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	114.9640	0.000	1	114.9640	0.000	1	113.9430	2.085	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CH3){1|N<2>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,4|C<3>}	112.9220	0.000	1	112.9220	0.000	1	113.9430	2.085	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){2|C<3>,2|N<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<3>}	111.1190	0.000	1	111.1190	0.000	1	110.7845	0.224	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3)	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<3>}	110.4500	0.000	1	110.4500	0.000	1	110.7845	0.224	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]N[5a,6a])(CCCH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6]C[6]N[6])(C[5a]N[5a]C)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]N[5a,6a])(CCCH){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6]C[6]N[6])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	112.1150	0.000	1	112.1150	0.000	1	112.1150	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH){1|N<2>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C){1|N<3>,2|H<1>,3|C<3>}	112.0760	0.000	1	112.0560	0.001	2	112.0560	0.001	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH){1|N<2>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C){2|H<1>,4|C<3>}	112.0360	0.000	1	112.0560	0.001	2	112.0560	0.001	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	111.0950	0.000	1	111.0950	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN){3|C<3>}	112.7200	0.000	1	112.7200	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	112.7070	0.000	1	112.7070	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO){1|C<3>}	112.7630	0.000	1	112.7630	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C){1|C<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	110.6790	0.000	1	110.6790	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){3|C<3>}	111.5140	0.000	1	111.5140	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	111.3820	0.000	1	111.3820	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	111.1027	0.377	3	111.1027	0.142	3	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO){3|C<3>}	111.1910	0.000	1	111.1910	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	110.7330	0.000	1	110.7330	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	112.2250	0.000	1	112.2560	0.002	2	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	112.2870	0.000	1	112.2560	0.002	2	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN){1|C<3>}	110.6550	0.000	1	110.6550	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	112.6735	0.390	2	112.2558	0.358	4	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	111.8380	0.472	2	112.2558	0.358	4	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O){1|C<3>}	112.4820	0.000	1	112.4820	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>}	112.2900	0.286	5	112.2900	0.082	5	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	111.5856	0.420	7	111.5856	0.177	7	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	111.7474	0.490	27	111.7474	0.240	27	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[3x6]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[3x6]O){1|C<3>}	112.0340	0.000	1	112.0340	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C){1|C<3>}	111.8215	0.070	2	111.8215	0.005	2	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H){1|C<3>}	112.8070	0.000	1	112.8070	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C){1|C<3>}	111.0670	1.385	2	111.0670	1.917	2	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6]O){1|C<3>}	112.1582	0.458	5	112.1582	0.210	5	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	111.8561	0.367	23	111.8561	0.135	23	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	111.6259	0.468	18	111.6259	0.219	18	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	111.7820	0.375	2	111.7820	0.140	2	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<3>}	111.8588	0.317	4	111.8588	0.100	4	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<3>}	110.8310	0.000	1	110.8310	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO){1|C<3>}	111.4515	0.262	2	111.4515	0.069	2	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)2(CC[5]H){1|C<3>}	111.7080	0.000	1	111.7080	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)2(CHN){1|C<3>}	111.1190	0.000	1	111.1190	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)2(CHO){1|C<3>}	111.0340	0.000	1	111.0340	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH){1|C<3>}	112.2490	0.144	2	112.2490	0.021	2	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO){1|C<3>}	112.3150	0.000	1	112.3150	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	111.5405	0.272	6	111.5405	0.074	6	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<3>}	111.6015	0.158	4	111.6015	0.025	4	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO){1|C<3>,2|C<4>}	112.2930	0.000	1	112.2930	0.000	1	111.7606	0.283	137	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|N<3>,4|C<3>}	112.1490	0.000	1	112.1490	0.000	1	111.4267	0.392	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,1|O<2>,1|S<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<2>,2|C<3>}	111.0655	0.026	2	111.0655	0.001	2	111.4267	0.392	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CF3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CF3){4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,2|N<2>,3|C<3>}	113.2430	0.000	1	113.2430	0.000	1	110.2567	12.494	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|Br<1>,1|H<1>,3|C<3>}	111.1730	0.000	1	111.1730	0.000	1	110.2567	12.494	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|Pd<4>,1|C<4>,2|C<3>}	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|Pd<4>,2|C<3>,2|H<1>}	106.3540	0.000	1	106.3540	0.000	1	110.2567	12.494	3	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5]-3:	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(N[5]C[5]2)	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a])(CH3){1|C<4>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(N[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	111.4955	0.036	2	111.4955	0.001	2	111.4955	0.001	2	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(PO3)	N[5a](C[5a]C[5a]P)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(PO3){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]C[5a]H){2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2){2|C<3>,3|H<1>}	111.5810	0.000	1	111.5810	0.000	1	111.5810	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:3:	C[5a]-3:N[5a]-2:P-4:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(PO3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]P)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(PO3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]P)(CC[6a]O){3|C<3>}	112.1740	0.000	1	112.1740	0.000	1	112.1740	0.000	1	111.5204	0.918	243	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CH3)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCCH){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH){1|P<4>}	110.1520	0.000	1	110.1520	0.000	1	109.8069	1.521	16	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]2H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]2H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	110.1067	0.609	3	110.1067	0.371	3	109.8069	1.521	16	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	110.3460	0.200	5	110.3460	0.040	5	109.8069	1.521	16	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|H<1>}	110.3255	0.265	2	110.3255	0.070	2	109.8069	1.521	16	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]O)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|O<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]O)(CH3){1|C<3>}	105.5770	0.000	1	105.5770	0.000	1	109.8069	1.521	16	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){2|C<4>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C){1|H<1>,1|N<3>,3|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	110.5440	0.000	1	110.5440	0.000	1	109.8069	1.521	16	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	109.3120	0.380	3	109.3120	0.144	3	109.8069	1.521	16	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(PC[6a]2O)	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,1|P<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(PC[6a]2O){1|C<3>}	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]C)(CC[5a]HH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|Cu<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|Cu<4>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]C)(CC[5a]HH){1|C<4>}	105.6740	0.421	2	105.6740	0.178	2	109.7668	3.362	13	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|P<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){1|P<4>,2|C<3>}	110.8890	0.000	1	110.8890	0.000	1	109.7668	3.362	13	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){3|C<3>}	110.4731	0.214	10	110.4731	0.046	10	109.7668	3.362	13	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|H<1>}	111.2270	0.439	5	111.2270	0.193	5	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(CH3){1|H<1>}	112.3515	0.267	2	112.3515	0.071	2	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<4>}	111.9260	0.000	2	111.9260	0.000	2	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|C<4>}	C[5a](C[5a]N[5a]C)2(CH3){1|C<3>}	111.9723	0.222	3	111.9502	0.058	6	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|C<4>}	C[5a](C[5a]N[5a]C)2(CH3){1|C<4>}	111.9280	0.309	3	111.9502	0.058	6	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	111.5650	0.000	1	111.5650	0.000	1	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CCHH){1|H<1>}	111.5130	0.034	3	111.5130	0.001	3	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CC[5]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CC[5]HH){1|H<1>}	110.1974	1.425	7	110.1974	2.031	7	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CC[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CC[5a]HH){1|H<1>}	110.4875	0.539	14	110.4875	0.291	14	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CC[6a]HH){1|H<1>}	110.9860	0.078	2	110.9860	0.006	2	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CH3){1|H<1>}	111.0670	0.000	1	111.0670	0.000	1	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CHHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CHHN){1|H<1>}	110.7900	0.000	1	110.7900	0.000	1	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CHHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CHHO){1|H<1>}	110.3620	0.000	1	110.3620	0.000	1	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C)2(CHHS)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	C[5a](C[5a]N[5a]C)2(CHHS){1|H<1>}	110.6370	0.000	1	110.6370	0.000	1	110.9898	0.845	46	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH){2|C<4>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){1|S<4>,2|C<4>,2|H<1>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO){2|C<4>,2|H<1>}	109.8340	0.000	1	109.8340	0.000	1	109.8340	0.000	1	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CH3)	N[5a](N[5a,6]C[5a,6]S[6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CH3){1|O<2>,1|S<4>}	N[5a](N[5a,6]C[5a,6]S[6])(C[5a]C[5a]C){1|C<4>,1|N<2>,1|O<2>,2|O<1>}	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CH3){1|C<3>,1|S<4>}	113.5620	0.000	1	113.5620	0.000	1	113.5620	0.000	1	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HH){1|C<3>}	111.0670	0.000	1	111.0670	0.000	1	111.7045	0.357	12	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS){1|C<3>}	111.2140	0.000	1	111.2140	0.000	1	111.7045	0.357	12	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]HH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]HH){1|C<3>}	110.5820	0.000	1	110.5820	0.000	1	111.7045	0.357	12	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH){1|C<3>}	111.6150	0.000	1	111.6150	0.000	1	111.7045	0.357	12	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	111.9838	0.492	6	111.9838	0.242	6	111.7045	0.357	12	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN){1|C<3>}	111.8040	0.000	1	111.8040	0.000	1	111.7045	0.357	12	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCCH){1|C<3>}	112.2690	0.000	1	112.2690	0.000	1	111.7045	0.357	12	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[5]C[5]2N)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|N<3>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[5]C[5]2N){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	111.6145	0.141	2	111.6145	0.020	2	111.6145	0.020	2	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(PC[6a]2O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(CH3)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(PC[6a]2O){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(CH3){1|C<3>}	110.1490	0.000	1	110.1490	0.000	1	110.1490	0.000	1	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(PC[6a]2Cu)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Cu)	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(PC[6a]2Cu){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H){1|C<4>,1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Cu){1|H<1>}	110.0215	0.217	2	110.0215	0.047	2	110.9530	0.609	6	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(PC[6a]2Ni)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Ni)	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(PC[6a]2Ni){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H){1|C<4>,1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Ni){1|H<1>}	111.4335	0.484	2	111.4335	0.235	2	110.9530	0.609	6	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(PC[6a]2Pd)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Pd)	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(PC[6a]2Pd){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H){1|C<4>,1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(PC[6a]2Pd){1|H<1>}	111.4040	0.397	2	111.4040	0.158	2	110.9530	0.609	6	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H){1|H<1>,2|C<3>}	112.7400	0.000	1	112.7400	0.000	1	112.7400	0.000	1	110.7591	1.638	101	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:4:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[5a]N[5a]C)(C[5]C[5]2H)(S[5a]C[5a])	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5]C[5]2H)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	115.9960	0.000	1	115.9960	0.000	1	115.9960	0.000	1	115.9960	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	3:4:3:	C[5a]-3:N[5a]-2:C-4:	N[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C-4:C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(CH3)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a](C[5a,5a]N[5a,5a]N[5a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(CH3){1|C<3>,1|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|C<4>,2|N<2>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(CC[5a]C[6a]H)(C[5a]N[5a]C){2|C<3>}	113.1260	0.448	2	113.1260	0.201	2	113.1260	0.201	2	113.1260	0.201	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	115.6370	0.132	2	115.6370	0.017	2	115.6370	0.017	2	115.1460	0.177	6	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|H<1>,4|C<3>}	114.9030	0.233	2	114.9030	0.054	2	114.9005	0.049	4	115.1460	0.177	6	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3){1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,1|C<4>,4|H<1>}	115.1130	0.000	1	114.8980	0.092	2	114.9005	0.049	4	115.1460	0.177	6	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3){1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	114.6830	0.000	1	114.8980	0.092	2	114.9005	0.049	4	115.1460	0.177	6	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|Fe<10>,1|C<3>,3|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)2{1|C<3>,2|C<4>,2|H<1>}	112.1310	0.000	1	111.6315	0.136	4	111.6315	0.136	4	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|Fe<10>,4|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)2{2|H<1>,3|C<4>}	111.4650	0.196	3	111.6315	0.136	4	111.6315	0.136	4	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	112.0400	0.154	2	112.0400	0.024	2	112.0400	0.024	2	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5]C[5,5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	111.5490	0.470	2	111.5490	0.220	2	111.7070	0.074	7	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5]C[5,6a]O[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N){4|C<3>}	111.7150	0.000	1	111.7150	0.000	1	111.7070	0.074	7	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,2|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N){1|N<2>,2|H<1>,3|C<3>}	111.5470	0.000	1	111.5470	0.000	1	111.7070	0.074	7	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<2>,2|H<1>,3|C<3>}	111.9590	0.141	2	111.9590	0.020	2	111.7070	0.074	7	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]Cl)(C[5a]N[5a]C)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|C<4>,2|C<3>}	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]Cl)(C[5a]N[5a]C){1|N<2>,2|C<3>,3|H<1>}	111.6710	0.000	1	111.6710	0.000	1	111.7070	0.074	7	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	111.5680	0.000	1	111.5680	0.000	1	111.7230	0.048	2	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:4:	3:3:	4:3:3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]Cl)(C[5a]N[5a]C)	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|C<4>,2|C<3>}	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]Cl)(C[5a]N[5a]C){1|H<1>,4|C<3>}	111.8780	0.000	1	111.8780	0.000	1	111.7230	0.048	2	111.7334	0.083	15	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:2:6:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:S-6:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(SC[6a]F4)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(SC[6a]F4){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	110.5960	0.000	1	110.5960	0.000	1	110.5960	0.000	1	110.5960	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5]N[5]O[5])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5]N[5]O[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	110.8840	0.000	1	110.8840	0.000	1	110.8840	0.000	1	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|C<3>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<3>}	108.2850	0.000	1	108.3265	0.003	2	108.3265	0.003	2	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<2>}	108.3680	0.000	1	108.3265	0.003	2	108.3265	0.003	2	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]){1|C<3>,1|N<2>}	108.9590	0.000	1	108.9590	0.000	1	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	107.5580	0.000	1	109.2743	0.584	20	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	109.5550	0.240	2	109.2743	0.584	20	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){3|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	109.7337	0.535	9	109.2743	0.584	20	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	109.6530	0.000	1	109.2743	0.584	20	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	108.8947	0.949	3	109.2743	0.584	20	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	108.6137	0.082	3	109.2743	0.584	20	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	109.0360	0.000	1	109.2743	0.584	20	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	109.8480	0.000	1	109.8480	0.000	1	109.2860	0.549	22	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:O-2:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a]){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a]){1|N<2>,1|N<3>}	107.9045	0.015	2	107.9045	0.000	2	107.9045	0.000	2	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]N[5a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]2)(N[5a]O[5a]){2|C<3>}	N[5a](C[5a]C[5a]N[5a])(O[5a]N[5a]){3|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN){2|N<2>}	111.1140	0.000	1	111.1140	0.000	1	111.1140	0.000	1	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	110.1885	0.410	6	110.1726	0.203	8	110.1726	0.203	8	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a]){1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	110.1250	0.757	2	110.1726	0.203	8	110.1726	0.203	8	109.4481	0.853	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|C<3>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<3>}	109.0900	0.000	1	109.3575	0.143	2	108.4903	1.184	4	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	109.6250	0.000	1	109.3575	0.143	2	108.4903	1.184	4	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|C<3>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<3>}	108.0710	0.000	1	107.6230	0.401	2	108.4903	1.184	4	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<2>}	107.1750	0.000	1	107.6230	0.401	2	108.4903	1.184	4	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H){1|C<3>,1|N<2>}	108.7035	0.575	2	108.7035	0.330	2	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|C<3>,1|N<2>}	108.8910	0.000	1	108.8910	0.000	1	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	109.3880	0.000	1	109.4673	0.036	3	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	109.3300	0.000	1	109.4673	0.036	3	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	109.6840	0.000	1	109.4673	0.036	3	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH){2|N<2>}	109.3170	0.000	1	109.3170	0.000	1	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN){2|N<2>}	108.0240	0.000	1	108.0240	0.000	1	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|N<2>,1|N<3>}	109.0600	0.000	1	109.0600	0.000	1	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	109.9040	0.000	1	109.6976	0.055	7	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	109.4730	0.000	1	109.6976	0.055	7	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){2|N<2>}	109.7130	0.000	1	109.6976	0.055	7	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	109.5753	0.168	3	109.6976	0.055	7	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	110.0670	0.000	1	109.6976	0.055	7	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	108.5950	0.240	2	108.5950	0.058	2	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO){2|N<2>}	107.7230	0.000	1	107.7230	0.000	1	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO){1|N<2>,1|N<3>}	107.6720	0.000	1	107.6720	0.000	1	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|O<2>}	109.5850	0.000	1	109.5850	0.000	1	109.1026	0.497	21	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH){1|N<2>,1|O<2>}	109.4160	0.000	1	109.4160	0.000	1	109.7092	0.777	4	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCoN)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|Co<6>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a]){1|O<2>,2|N<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCoN){1|N<3>,1|O<2>}	110.3240	0.782	2	110.3240	0.612	2	109.7092	0.777	4	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:3:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]C[6])(O[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN){1|N<2>,1|O<2>}	108.7730	0.000	1	108.7730	0.000	1	109.7092	0.777	4	109.1018	0.671	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:2:4:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]O[5a])(CH3)	C[5a](C[6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(N[5a]O[5a]){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]O[5a])(CH3){1|C<3>,1|N<3>}	109.7540	0.000	1	109.7540	0.000	1	109.7540	0.000	1	109.7540	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	108.2440	0.990	3	108.2440	0.980	3	108.2440	0.980	3	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5,5]P[5])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5,5]P[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|O<1>,4|C<3>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|H<1>,1|P<4>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H){1|P<4>,3|C<3>}	107.8140	0.199	2	107.8140	0.040	2	107.8140	0.040	2	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<2>,3|C<3>}	108.4967	0.207	3	108.2154	1.358	11	108.1552	1.278	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<3>,3|C<3>}	108.1099	1.372	8	108.2154	1.358	11	108.1552	1.278	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	107.4930	0.000	1	107.4930	0.000	1	108.1552	1.278	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	111.5580	0.000	1	111.5580	0.000	1	111.8293	0.366	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H){1|N<2>,3|C<3>}	112.4435	0.030	2	112.4435	0.001	2	111.8293	0.366	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){1|C<3>,1|N<2>}	111.4381	0.235	7	111.4381	0.055	7	111.8293	0.366	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H){1|N<2>,1|O<2>,2|C<3>}	112.3970	0.000	1	112.3970	0.000	1	111.8293	0.366	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){1|N<2>,1|S<2>}	113.0430	0.000	1	113.0430	0.000	1	111.8293	0.366	12	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:Br-1:	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|Br<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(Br){4|C<3>}	106.8170	0.115	2	106.8170	0.013	2	107.0430	0.160	3	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:Br-1:	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|Br<1>,1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(Br){2|C<3>}	107.4950	0.000	1	107.4950	0.000	1	107.0430	0.160	3	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){4|C<3>}	106.8040	0.000	1	107.5782	0.348	4	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	108.1400	0.000	1	107.5782	0.348	4	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){2|C<3>,2|N<2>}	107.9150	0.000	1	107.5782	0.348	4	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){4|C<3>}	107.4540	0.000	1	107.5782	0.348	4	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.0710	0.000	1	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cl<1>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.4760	0.383	3	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|F<1>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	108.2660	0.182	3	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|I<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.7947	0.145	3	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.3280	0.601	2	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.8705	0.603	2	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.7148	0.471	5	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|P<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.4590	0.000	1	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	108.3710	0.000	1	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<2>,3|C<3>}	107.7790	0.000	1	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	107.7952	0.468	73	107.7822	0.215	95	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]2)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]2)(H){1|N<2>,3|C<3>}	108.2420	0.000	1	108.2420	0.000	1	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	106.7930	0.000	1	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.8835	0.018	2	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	108.5115	0.375	2	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.0640	1.387	2	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.9210	0.081	3	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.6702	0.493	74	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|C<4>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.8130	0.000	1	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.8999	0.384	7	107.6976	0.266	92	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	107.7010	0.000	1	107.7733	0.311	9	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.6877	1.044	3	107.7733	0.311	9	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,4|C<3>}	108.0540	0.000	1	107.7733	0.311	9	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|C<4>}	107.9230	0.000	1	107.7733	0.311	9	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Mn<8>,2|C<3>,2|C<4>}	107.8020	0.000	1	107.7733	0.311	9	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){2|C<4>,3|C<3>}	108.0020	0.000	1	107.7733	0.311	9	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){5|C<3>}	107.4150	0.000	1	107.7733	0.311	9	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	107.8565	0.452	2	107.4467	1.150	7	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	106.8897	1.520	3	107.4467	1.150	7	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){4|C<3>}	107.8725	0.668	2	107.4467	1.150	7	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]N[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]N[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Fe<10>,1|N<2>,1|N<3>,2|C<4>}	108.4760	0.000	1	108.4760	0.000	1	107.7350	0.273	209	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(I)	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|I<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(I){4|C<3>}	106.9180	0.336	6	107.4413	0.398	15	107.4812	0.379	19	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(I)	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|I<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(I){4|C<3>}	107.7902	0.532	9	107.4413	0.398	15	107.4812	0.379	19	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:I-1:	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|I<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(I){2|C<3>}	107.6305	0.619	4	107.6305	0.383	4	107.4812	0.379	19	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|Br<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Br){4|C<3>}	111.2140	0.000	1	111.2140	0.000	1	111.2140	0.000	1	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Cl)	C[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|Cl<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Cl){4|C<3>}	110.4860	0.000	1	110.4860	0.000	1	110.4860	0.000	1	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	110.4412	0.484	5	111.0096	0.305	14	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	111.4797	0.219	3	111.0096	0.305	14	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	111.1490	0.304	2	111.0096	0.305	14	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	111.2980	0.256	4	111.0096	0.305	14	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(H){1|N<2>,3|C<3>}	112.1180	0.000	1	112.1180	0.000	1	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	112.3490	0.356	2	111.0462	0.318	25	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	110.8225	0.461	11	111.0462	0.318	25	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|Cl<1>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	111.1750	0.000	1	111.0462	0.318	25	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	110.9237	0.264	3	111.0462	0.318	25	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|Cl<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	111.6540	0.000	1	111.0462	0.318	25	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	110.9729	0.368	7	111.0462	0.318	25	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>}	111.2995	0.245	4	111.3514	0.059	5	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H){1|C<4>,3|C<3>}	111.5590	0.000	1	111.3514	0.059	5	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H){2|C<3>}	112.6407	0.495	3	112.6407	0.245	3	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H){2|C<3>}	111.3900	0.000	1	111.3900	0.000	1	111.1934	0.430	49	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,1|O<2>,2|C<3>}	114.8095	0.431	2	114.8095	0.185	2	114.9335	0.141	4	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H){2|C<3>}	114.7600	0.000	1	114.7600	0.000	1	114.9335	0.141	4	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H){2|C<3>}	115.3550	0.000	1	115.3550	0.000	1	114.9335	0.141	4	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|N<3>,3|C<3>}	108.4590	0.000	1	108.4590	0.000	1	108.4590	0.000	1	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	108.3790	0.000	1	108.3790	0.000	1	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.7230	0.000	1	107.7230	0.000	1	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.9830	0.000	1	107.9830	0.000	1	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a]){5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){4|C<3>}	107.5960	0.537	2	107.5960	0.289	2	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	107.5460	0.000	1	107.5460	0.000	1	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	107.0480	0.000	1	107.4156	0.125	5	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Fe<10>,2|C<3>,2|C<4>}	107.5075	0.332	4	107.4156	0.125	5	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<2>,3|C<3>}	108.3637	0.286	18	108.3637	0.082	18	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	108.1917	0.318	24	108.1917	0.101	24	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	108.4820	0.000	1	108.5162	0.013	4	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Fe<10>,1|C<3>,1|N<2>,2|C<4>}	108.5277	0.136	3	108.5162	0.013	4	108.1599	0.176	57	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	111.6087	0.024	3	111.6087	0.001	3	111.5615	0.009	4	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	111.4200	0.000	1	111.4200	0.000	1	111.5615	0.009	4	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	N[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](N[5]C[5,6a]C[5])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H)	C[5a](N[5]C[5,6a]C[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N[5])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H){2|C<3>}	109.8200	0.000	1	109.8200	0.000	1	110.1125	0.171	2	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	N[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](N[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H)	C[5a](N[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[5])(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	110.4050	0.000	1	110.4050	0.000	1	110.1125	0.171	2	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]2)(H)	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>}	N[5a](C[5a]C[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]2)(H){1|N<2>,3|C<3>}	114.6310	0.000	1	114.6310	0.000	1	114.6310	0.000	1	108.5385	2.685	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	122.1610	0.000	1	122.1610	0.000	1	122.1610	0.000	1	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	118.7920	0.000	1	118.7920	0.000	1	110.2186	12.345	8	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a]){1|N<3>,1|O<1>,3|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]O[5a]){1|N<3>,1|O<1>,3|N<2>}	108.7160	0.051	4	108.7160	0.003	4	110.2186	12.345	8	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])2(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>,2|N<2>}	109.3643	0.918	3	109.3643	0.842	3	110.2186	12.345	8	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a]C[5a]2)(S[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|N<2>}	N[5a](C[5a]C[5a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	113.3895	0.319	2	113.3895	0.102	2	113.3895	0.102	2	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN){4|C<3>}	107.1700	0.000	1	107.1700	0.000	1	107.7997	0.325	3	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC){2|C<3>}	108.1145	0.234	2	108.1145	0.055	2	107.7997	0.325	3	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:S-2:	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	108.2557	1.069	3	108.2557	1.143	3	108.2557	1.143	3	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](N[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a])(CN)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<2>,1|C<4>,2|C<3>}	C[5a](N[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a])(CN){2|C<3>,3|C<4>}	107.3340	0.618	4	107.3340	0.382	4	107.3340	0.382	4	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a]){4|C<3>}	111.2280	0.000	1	111.2280	0.000	1	111.2280	0.000	1	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]O[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]O[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]N[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]O[5a]){1|H<1>,1|N<2>,3|C<3>}	108.4430	0.782	2	108.4430	0.612	2	108.4430	0.612	2	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|N<2>}	112.6785	0.630	2	112.6785	0.397	2	112.6785	0.397	2	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(SS)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(SS){4|C<3>}	113.5000	0.000	1	113.5000	0.000	1	113.5000	0.000	1	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|N<2>,2|H<1>,3|C<3>}	112.8795	0.216	2	112.8795	0.047	2	112.8795	0.047	2	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]){1|N<2>,3|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>}	126.0400	0.055	2	125.5200	0.813	3	126.8626	0.865	31	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]){2|N<2>,2|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>}	124.4800	0.000	1	125.5200	0.813	3	126.8626	0.865	31	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<3>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<3>,2|N<2>}	126.3570	0.062	2	126.4491	0.092	7	126.8626	0.865	31	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){3|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){3|N<2>}	126.4860	0.363	5	126.4491	0.092	7	126.8626	0.865	31	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<1>,2|N<2>}	127.1551	0.512	15	127.1922	0.744	21	126.8626	0.865	31	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	127.2848	1.492	6	127.1922	0.744	21	126.8626	0.865	31	118.8944	75.570	60	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(N[5a]O[5a])	N[5a](C[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(N[5a]O[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS){1|C<3>,1|S<2>}	110.2860	0.000	1	110.2860	0.000	1	110.2860	0.000	1	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a]){2|N<2>,6|C<3>}	107.7583	0.119	6	107.7583	0.014	6	107.8563	0.092	15	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a]C){1|C<4>,2|N<2>,3|C<3>}	107.9359	0.396	8	107.9359	0.157	8	107.8563	0.092	15	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(N[5a]N[5a]C){4|C<3>}	107.8070	0.000	1	107.8070	0.000	1	107.8563	0.092	15	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-3:N[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]N[5a]Ir)	C[5a](C[5a]N[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|Ir<6>,1|N<3>,2|F<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|Ir<6>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]N[5a]Ir){1|H<1>,4|C<3>}	107.8590	0.000	1	107.8590	0.000	1	107.8590	0.000	1	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH){4|C<3>}	109.1550	0.000	1	109.1550	0.000	1	108.2422	0.388	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO){2|C<3>}	108.3790	0.107	3	108.3790	0.011	3	108.2422	0.388	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]C){2|C<3>}	108.3480	0.000	1	108.3480	0.000	1	108.2422	0.388	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO){2|C<3>}	107.4690	0.000	1	107.4690	0.000	1	108.2422	0.388	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO){2|C<3>}	107.2150	0.000	1	107.2150	0.000	1	108.2422	0.388	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO){2|C<3>}	108.6140	0.000	1	108.6140	0.000	1	108.2422	0.388	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	108.4685	0.682	2	108.7780	0.520	3	108.7780	0.520	3	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	109.3970	0.000	1	108.7780	0.520	3	108.7780	0.520	3	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS){2|C<3>}	107.3990	0.000	1	107.3990	0.000	1	108.0940	0.593	3	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|N<3>,1|S<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH){2|C<3>}	108.9220	0.000	1	108.9220	0.000	1	108.0940	0.593	3	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|N<3>,1|S<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS){2|C<3>}	107.9610	0.000	1	107.9610	0.000	1	108.0940	0.593	3	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5]-3:	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(N[5]C[5]2)	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(N[5]C[5]2){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	107.1310	0.000	1	107.3940	0.045	4	107.3940	0.045	4	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:N[5]-3:	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(N[5]C[5]2)	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(N[5a]N[5a]){2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(N[5]C[5]2){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	107.4817	0.146	3	107.3940	0.045	4	107.3940	0.045	4	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-3:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|P<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2){4|C<3>}	108.7025	0.148	2	108.9553	0.573	4	108.8762	0.461	5	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-3:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2){4|C<3>}	109.2080	1.201	2	108.9553	0.573	4	108.8762	0.461	5	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-3:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(PC[6a]2)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|P<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(PC[6a]2){2|C<3>}	108.5600	0.000	1	108.5600	0.000	1	108.8762	0.461	5	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(N[5a]N[5a]C){1|O<2>,5|C<3>}	108.1340	0.161	2	108.1340	0.026	2	108.1340	0.026	2	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO){4|C<3>}	111.1970	0.025	2	111.1970	0.001	2	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO){4|C<3>}	111.5540	0.000	1	111.5540	0.000	1	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO){2|C<3>}	111.6950	0.000	1	111.6950	0.000	1	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O){2|C<3>}	111.1690	0.000	1	111.1690	0.000	1	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN){2|C<3>}	110.8000	0.000	1	110.8000	0.000	1	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	111.4520	0.000	1	111.4745	0.001	2	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	111.4970	0.000	1	111.4745	0.001	2	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	110.7272	0.387	4	111.0810	0.283	7	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<3>,3|C<4>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	111.4210	0.000	1	111.0810	0.283	7	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	111.6185	0.241	2	111.0810	0.283	7	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|Cl<1>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO){2|C<3>}	111.9640	0.000	1	111.9640	0.000	1	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO){2|C<3>}	111.3230	0.000	1	111.3230	0.000	1	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	111.6980	0.000	1	111.6786	0.017	5	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|Cl<1>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	111.6737	0.151	4	111.6786	0.017	5	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|N<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N){2|C<3>}	110.7600	0.000	1	110.7600	0.000	1	111.3290	0.187	23	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]O[5a]){1|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H){2|N<3>,3|C<3>}	112.0120	0.000	1	112.0120	0.000	1	111.4960	0.533	2	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H){1|N<2>,4|C<3>}	110.9800	0.000	1	110.9800	0.000	1	111.4960	0.533	2	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,6|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]2){1|H<1>,7|C<3>}	111.9906	0.247	5	112.0145	0.052	6	111.7534	0.276	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	112.1340	0.000	1	112.0145	0.052	6	111.7534	0.276	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	110.8400	0.000	1	110.8400	0.000	1	111.7534	0.276	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]Si)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]O[5a]){1|Si<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|Si<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]Si)(C[6a]C[6a]2){2|H<1>,4|C<3>}	111.1000	0.000	1	111.1000	0.000	1	111.7534	0.276	8	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|N<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS){2|C<3>}	110.4860	0.000	1	110.4860	0.000	1	110.4860	0.000	1	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO){4|C<3>}	114.9740	0.209	2	114.9740	0.044	2	114.9740	0.044	2	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(C[5a]S[5a]H)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]S[5a]){1|N<2>,1|O<2>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(C[5a]S[5a]H){1|S<2>,3|C<3>}	114.7320	0.000	1	114.7320	0.000	1	114.7320	0.000	1	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|N<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	115.1670	0.007	2	115.1670	0.000	2	115.1670	0.000	2	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]C)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]C)(N[5a]O[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	111.2820	0.000	1	111.4215	0.039	2	111.4215	0.039	2	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]C)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]C)(N[5a]O[5a]){5|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	111.5610	0.000	1	111.4215	0.039	2	111.4215	0.039	2	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]2)(N[5a]O[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H){2|N<2>,3|C<3>}	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	109.9981	4.453	84	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(CH3)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|C<3>,1|N<2>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(CH3){1|C<4>,1|N<2>,2|C<3>}	109.1555	0.176	4	109.1555	0.031	4	109.1555	0.031	4	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3){1|N<2>,3|C<3>}	108.8343	0.057	3	108.9343	0.096	6	109.2856	0.357	10	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3){1|N<2>,3|C<3>}	109.0450	0.000	1	108.9343	0.096	6	109.2856	0.357	10	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3){1|N<2>,3|C<3>}	109.0290	0.643	2	108.9343	0.096	6	109.2856	0.357	10	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3){1|N<2>,1|O<2>,2|C<3>}	109.8125	0.543	4	109.8125	0.295	4	109.2856	0.357	10	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCHH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCHH){4|C<3>}	108.8450	0.000	1	108.8450	0.000	1	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[5a]2H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[5a]2H){4|C<3>}	107.8740	0.000	1	107.8740	0.000	1	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[6a]HN)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[6a]HN){4|C<3>}	108.0990	0.000	1	108.0990	0.000	1	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CF3)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CF3){4|C<3>}	107.2220	0.000	1	107.2220	0.000	1	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CH3)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<2>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CH3){4|C<3>}	109.3780	0.000	1	109.3780	0.000	1	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CHHN)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CHHN){4|C<3>}	107.8220	0.000	1	107.8220	0.000	1	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HN)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){2|C<3>,2|C<4>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HN){2|C<3>}	108.8190	0.000	1	108.8190	0.000	1	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){2|C<3>,2|C<4>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HO){2|C<3>}	107.8665	0.168	2	107.8665	0.028	2	108.1991	0.457	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Cu)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Cu){4|C<3>}	109.2097	0.415	3	109.2097	0.172	3	108.5350	0.418	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Mo)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Mo){4|C<3>}	108.2120	0.000	1	108.2120	0.000	1	108.5350	0.418	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Pd)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Pd){4|C<3>}	107.9790	0.000	1	107.9790	0.000	1	108.5350	0.418	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Pt)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Pt){4|C<3>}	107.4480	0.000	1	107.4480	0.000	1	108.5350	0.418	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Ru)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2Ru){4|C<3>}	108.5325	0.187	2	108.5325	0.035	2	108.5350	0.418	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P-4:	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2W)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|P<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2W){4|C<3>}	108.4820	0.000	1	108.4820	0.000	1	108.5350	0.418	9	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CFFH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CFFH){4|C<3>}	111.0200	0.315	2	111.0200	0.099	2	111.8357	0.962	4	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN){2|C<3>}	112.4020	0.000	1	112.4020	0.000	1	111.8357	0.962	4	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH){2|C<3>}	112.9010	0.000	1	112.9010	0.000	1	111.8357	0.962	4	109.0952	1.533	36	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:3:6:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:S-6:	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC[6a]F4)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|S<6>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC[6a]F4){2|C<3>}	107.2340	0.000	1	107.2340	0.000	1	107.2340	0.000	1	107.2340	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	3:4:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a](C[5a]N[5a]C[5])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a])	C[5a](C[5a]N[5a]C[5])(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,2|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a]){6|C<3>}	112.9650	0.007	2	112.9650	0.000	2	112.9650	0.000	2	112.9650	0.000	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:2:	4:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])	C[5a](C[5]C[5,6a]C[5]N)(C[5a]C[6a]N[5a])(C[5a]O[5a]N)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,2|N<3>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5]C[5,6a]C[5]N)(C[5a]C[6a]N[5a])(C[5a]O[5a]N){1|N<3>,1|O<1>,4|C<3>}	112.2960	0.000	2	112.2960	0.000	2	112.2960	0.000	2	112.2960	0.000	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5]C[5]N[5])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5]C[5]N[5])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	116.3245	0.442	2	116.3245	0.195	2	116.3245	0.195	2	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	114.5712	1.289	4	114.8080	1.527	5	114.7835	1.296	13	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	115.7550	0.000	1	114.8080	1.527	5	114.7835	1.296	13	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|N<2>,2|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	115.4020	0.000	1	115.4020	0.000	1	114.7835	1.296	13	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<3>,1|O<2>}	115.7560	0.000	1	115.7560	0.000	1	114.7835	1.296	13	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	113.8477	1.522	3	113.8477	2.317	3	114.7835	1.296	13	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]2){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	115.3775	0.373	2	115.3775	0.139	2	114.7835	1.296	13	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|N<3>}	114.6890	0.000	1	114.6890	0.000	1	114.7835	1.296	13	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|O<2>}	109.1180	0.000	1	109.1180	0.000	1	109.1180	0.000	1	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[5a]O[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(H){1|C<4>,2|C<3>}	108.7433	0.780	3	108.7433	0.608	3	108.7433	0.608	3	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a]){2|F<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|Br<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){3|C<3>}	114.2640	0.000	1	114.2640	0.000	1	113.5943	0.741	4	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|Br<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<2>,2|C<3>}	114.3650	0.000	1	114.3650	0.000	1	113.5943	0.741	4	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5]){1|Br<1>,1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<3>,2|C<3>}	112.8740	0.376	2	112.8740	0.142	2	113.5943	0.741	4	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|F<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	114.1560	0.000	1	114.4703	0.060	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	114.4020	0.000	1	114.4703	0.060	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	114.6615	0.063	2	114.4703	0.060	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	113.6460	0.000	1	113.7916	0.132	5	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	113.8280	0.410	4	113.7916	0.132	5	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.3485	0.148	2	114.6245	0.155	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.9005	0.371	2	114.6245	0.155	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|Br<1>,2|C<3>}	114.2480	0.000	1	114.2480	0.000	1	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	114.1170	0.150	2	114.1055	0.035	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	113.8910	0.000	1	114.1055	0.035	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	114.2970	0.000	1	114.1055	0.035	4	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C[6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	114.1525	0.108	2	114.1525	0.012	2	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<2>,2|C<3>}	114.1740	0.000	1	114.7506	0.301	44	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	115.2429	0.342	14	114.7506	0.301	44	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	115.2860	0.000	1	114.7506	0.301	44	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	113.7900	0.000	1	114.7506	0.301	44	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<2>,2|C<3>}	114.0523	0.421	3	114.7506	0.301	44	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.5925	0.421	24	114.7506	0.301	44	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.9590	0.515	4	114.8151	0.291	17	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.9676	0.478	10	114.8151	0.291	17	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5]){1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.1150	0.097	3	114.8151	0.291	17	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.2910	0.000	1	114.2910	0.000	1	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]S)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	114.6220	0.000	1	114.6220	0.000	1	114.6278	0.312	83	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:I-1:	C[5a](C[5a]S[5a]I)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I)	C[5a](C[5a]S[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|I<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I){1|N<3>,2|C<3>}	113.3685	0.508	2	113.3685	0.258	2	113.3685	0.258	2	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:Br-1:	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){1|Br<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br){1|C<4>,2|C<3>}	107.0650	0.000	1	107.0650	0.000	1	107.0650	0.000	1	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	107.8100	0.025	2	107.5996	0.146	11	107.5723	0.370	30	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	107.5529	0.412	9	107.5996	0.146	11	107.5723	0.370	30	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	107.7782	0.659	12	107.7782	0.434	12	107.5723	0.370	30	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	107.7620	0.000	1	107.8385	0.012	2	107.5723	0.370	30	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	107.9150	0.000	1	107.8385	0.012	2	107.5723	0.370	30	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	106.7703	0.644	4	106.7703	0.415	4	107.5723	0.370	30	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	107.4760	0.000	1	107.4760	0.000	1	107.5723	0.370	30	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](N[5a]C[5,5]N[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5,5]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	107.6340	0.099	2	107.6340	0.010	2	107.6340	0.010	2	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	114.7380	0.000	1	114.7380	0.000	1	115.7772	0.502	4	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	116.1237	0.180	3	116.1237	0.032	3	115.7772	0.502	4	112.8829	9.842	145	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:S-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]O[5a]S)(N[5a]C[5a])	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])(SC)	C[5a](C[5a]C[5a]O[5a])(C[5a]O[5a]S)(N[5a]C[5a]){1|N<2>,3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2){1|O<2>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])(SC){1|O<2>,2|C<3>}	109.1320	0.000	1	109.1320	0.000	1	109.1320	0.000	1	108.7097	5.958	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:O-2:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]S[5a]O)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]S[5a]O)(N[5a]C[5a]){1|S<2>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC){3|C<3>}	114.0870	0.000	1	114.0870	0.000	1	114.0870	0.000	1	108.7097	5.958	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-2:	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NC)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NC){3|C<3>}	108.9415	0.049	2	108.9415	0.002	2	108.9415	0.002	2	108.7097	5.958	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:O-2:	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[3])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC)	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[3]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC){1|C<4>,2|C<3>}	108.5060	0.000	1	108.5060	0.000	1	107.4140	2.385	2	108.7097	5.958	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:O-2:	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC)	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[6]){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC){1|C<4>,2|C<3>}	106.3220	0.000	1	106.3220	0.000	1	107.4140	2.385	2	108.7097	5.958	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-2:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){1|C<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){3|C<3>}	106.9660	0.000	1	106.9660	0.000	1	106.8740	0.017	2	108.7097	5.958	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-2:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){1|C<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|C<4>,2|C<3>}	106.7820	0.000	1	106.7820	0.000	1	106.8740	0.017	2	108.7097	5.958	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	107.4740	0.000	1	107.4740	0.000	1	107.7570	0.160	2	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|S<2>}	108.0400	0.000	1	108.0400	0.000	1	107.7570	0.160	2	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<2>,1|N<3>}	108.8760	0.000	1	108.8760	0.000	1	107.6955	2.787	2	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	106.5150	0.000	1	106.5150	0.000	1	107.6955	2.787	2	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]O)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a]){1|O<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]O){3|C<3>}	108.1990	0.000	1	108.1990	0.000	1	108.4810	2.102	3	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCC)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCC){1|C<4>,2|C<3>}	110.0510	0.000	1	110.0510	0.000	1	108.4810	2.102	3	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(COO)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(COO){1|C<4>,2|C<3>}	107.1930	0.000	1	107.1930	0.000	1	108.4810	2.102	3	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-3:	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS){3|C<3>}	108.4830	0.000	1	108.4830	0.000	1	108.2040	0.062	3	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-3:	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH){3|C<3>}	108.1250	0.000	1	108.1250	0.000	1	108.2040	0.062	3	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:N-3:	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS){3|C<3>}	108.0040	0.000	1	108.0040	0.000	1	108.2040	0.062	3	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	115.5690	0.000	1	115.5690	0.000	1	115.5640	0.159	5	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC){1|N<3>,2|C<3>}	115.9530	0.000	1	115.9530	0.000	1	115.5640	0.159	5	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O){1|N<3>,2|C<3>}	115.9640	0.000	1	115.9640	0.000	1	115.5640	0.159	5	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	115.1670	0.088	2	115.1670	0.008	2	115.5640	0.159	5	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	114.1270	0.000	1	114.2043	0.190	4	114.2043	0.190	4	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	114.2300	0.530	3	114.2043	0.190	4	114.2043	0.190	4	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){3|C<3>}	107.8670	0.000	1	107.8670	0.000	1	107.9479	0.156	15	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C){3|C<3>}	108.6710	0.000	1	108.6710	0.000	1	107.9479	0.156	15	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){3|C<3>}	108.0540	0.000	1	107.8101	0.087	9	107.9479	0.156	15	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){3|C<3>}	107.7796	0.299	8	107.8101	0.087	9	107.9479	0.156	15	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[5a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[5a]O){1|C<4>,2|C<3>}	107.5720	0.000	1	107.5720	0.000	1	107.9479	0.156	15	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C){3|C<3>}	108.4310	0.000	1	108.4310	0.000	1	107.9479	0.156	15	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|C<3>}	108.1935	0.544	2	108.1935	0.296	2	107.9479	0.156	15	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS){1|C<4>,2|C<3>}	107.3420	0.000	1	107.3420	0.000	1	107.3420	0.000	1	109.7759	10.056	35	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5]C[5,6]C[5])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5]C[5,6]C[5])(C[5a]S[5a]C)(N[5a]C[5a]){6|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){2|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	115.3620	0.000	1	115.3620	0.000	1	115.7855	0.163	11	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5]C[5,6a]C[5])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5]C[5,6a]C[5])(C[5a]S[5a]C)(N[5a]C[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){3|C<3>}	115.5155	0.453	2	115.8925	0.250	6	115.7855	0.163	11	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5]C[5,6a]C[5])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5]C[5,6a]C[5])(C[5a]S[5a]C)(N[5a]C[5a]){1|P<4>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){3|C<3>}	115.8620	0.144	3	115.8925	0.250	6	115.7855	0.163	11	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5]C[5,6a]C[5])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5]C[5,6a]C[5])(C[5a]S[5a]C)(N[5a]C[5a]){1|S<4>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){3|C<3>}	116.7380	0.000	1	115.8925	0.250	6	115.7855	0.163	11	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5]C[5]P[5])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5]C[5]P[5])(C[5a]S[5a]C)(N[5a]C[5a]){1|O<1>,5|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,1|P<4>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|P<4>,2|C<3>}	115.6730	0.110	2	115.6387	0.010	3	115.7855	0.163	11	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5]C[5]P[5])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5]C[5]P[5])(C[5a]S[5a]C)(N[5a]C[5a]){1|S<1>,5|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,1|P<4>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|P<4>,2|C<3>}	115.5700	0.000	1	115.6387	0.010	3	115.7855	0.163	11	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5]C[5]S[5])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5]C[5]S[5])(C[5a]S[5a]C)(N[5a]C[5a]){2|O<1>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,1|S<4>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|S<4>,2|C<3>}	116.0080	0.000	1	116.0080	0.000	1	115.7855	0.163	11	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>,2|C<3>}	116.4940	0.000	1	116.3453	0.018	3	116.3453	0.018	3	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|C<4>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>,2|C<3>}	116.2710	0.049	2	116.3453	0.018	3	116.3453	0.018	3	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]HS)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]HS){3|C<3>}	108.6830	0.000	1	108.6830	0.000	1	109.1288	1.103	6	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CF3)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CF3){3|C<3>}	107.3270	0.000	1	107.3270	0.000	1	109.1288	1.103	6	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CH3)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|F<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CH3){3|C<3>}	109.9505	0.568	2	109.9505	0.322	2	109.1288	1.103	6	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CSiHH)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CSiHH){3|C<3>}	109.1020	0.000	1	109.1020	0.000	1	109.1288	1.103	6	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:C-4:	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC3)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[6]){1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC3){1|C<4>,2|C<3>}	109.7600	0.000	1	109.7600	0.000	1	109.1288	1.103	6	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|F<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){3|C<3>}	116.5995	0.060	2	116.1790	0.262	4	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){3|C<3>}	115.7585	0.276	2	116.1790	0.262	4	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH){3|C<3>}	114.6890	0.000	1	114.6890	0.000	1	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	114.3570	0.000	1	114.3570	0.000	1	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<2>,2|C<3>}	116.3830	0.000	1	116.3465	0.003	2	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<3>,2|C<3>}	116.3100	0.000	1	116.3465	0.003	2	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|N<3>,2|C<3>}	114.2910	0.000	1	114.2910	0.000	1	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6]){2|C<3>,3|C<4>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|N<3>,2|C<3>}	115.2240	0.000	1	115.2240	0.000	1	115.5970	0.831	10	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:2:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cl<1>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H){1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO){1|H<1>,2|C<3>}	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	114.2515	8.792	31	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,4|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	106.7280	0.000	1	106.7280	0.000	1	108.6530	3.534	3	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5]){1|C<3>,1|N<2>,2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|N<3>,2|C<3>}	109.6155	1.228	2	109.6155	1.509	2	108.6530	3.534	3	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	109.6080	0.256	3	109.6080	0.066	3	109.5684	0.050	5	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|N<2>,2|C<3>}	109.5090	0.240	2	109.5090	0.058	2	109.5684	0.050	5	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|O<1>,2|C<4>,2|N<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.4790	0.000	1	110.4790	0.000	1	111.0343	0.690	15	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	111.0435	0.368	4	111.0435	0.136	4	111.0343	0.690	15	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	110.8895	0.086	2	110.8895	0.007	2	111.0343	0.690	15	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|O<2>,3|C<3>}	110.2200	0.667	3	110.2200	0.445	3	111.0343	0.690	15	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	111.3977	0.139	3	111.3977	0.019	3	111.0343	0.690	15	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]S)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]S){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|C<3>,1|S<2>,1|S<4>}	113.3890	0.000	1	113.3890	0.000	1	111.0343	0.690	15	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[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>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	110.8400	0.000	1	110.8400	0.000	1	111.0343	0.690	15	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	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:H-1:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){5|C<3>}	110.8980	0.000	1	110.8980	0.000	1	110.7910	4.292	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	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:H-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|N<2>,2|C<3>}	111.7660	0.445	2	111.7660	0.198	2	110.7910	4.292	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	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:H-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]Mg)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|Mg<6>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a]Mg)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>,1|S<2>}	107.9875	2.812	2	107.9875	7.908	2	110.7910	4.292	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	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:H-1:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){4|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,1|S<2>,3|C<3>}	111.9743	0.230	3	111.9743	0.053	3	110.7910	4.292	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,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>}	110.0020	0.000	1	110.0020	0.000	1	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){3|C<3>}	109.5878	0.454	5	109.5878	0.206	5	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){3|C<3>}	110.1940	0.000	1	110.1940	0.000	1	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H){3|C<3>}	110.1030	0.000	1	110.1030	0.000	1	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	109.1680	0.000	1	109.7735	0.733	2	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	110.3790	0.000	1	109.7735	0.733	2	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|C<4>,2|C<3>}	108.9340	0.149	3	108.9340	0.022	3	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>}	109.1757	0.287	3	109.1757	0.082	3	109.5071	0.289	16	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){1|Br<1>,1|C<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(Br){1|B<4>,2|C<3>}	108.1680	0.000	1	108.1680	0.000	1	108.8265	0.465	4	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){1|B<4>,2|C<3>}	109.0460	0.640	3	109.0460	0.409	3	108.8265	0.465	4	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	110.9830	0.000	1	110.9830	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	110.4800	0.000	1	110.4800	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<4>,1|H<1>,1|P<3>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	110.2392	0.604	9	110.3044	0.264	19	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	110.6210	0.170	7	110.3044	0.264	19	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|C<4>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	109.7610	0.112	3	110.3044	0.264	19	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<3>,1|N<2>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	111.0763	0.334	3	110.3599	0.550	14	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	110.1645	0.705	11	110.3599	0.550	14	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B[6])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B[6]){2|C<3>,2|N<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	110.8460	0.202	2	110.8460	0.041	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H){1|C<4>,4|C<3>}	111.2020	0.000	1	111.2020	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	110.4606	0.257	28	110.5106	0.105	36	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	110.6855	0.476	8	110.5106	0.105	36	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|H<1>,2|C<3>,3|C<4>}	110.9590	0.000	1	110.9590	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	110.4980	0.000	1	110.8657	0.201	31	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	110.0630	0.604	2	110.8657	0.201	31	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	110.9195	0.369	15	110.8657	0.201	31	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,2|C<3>,3|C<4>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	110.8874	0.491	5	110.8657	0.201	31	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	111.4830	0.000	1	110.8657	0.201	31	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	110.9287	0.391	7	110.8657	0.201	31	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	110.7450	0.000	1	110.7450	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	110.5226	0.337	8	110.6953	0.216	29	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	110.2510	0.000	1	110.6953	0.216	29	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	110.7422	0.562	12	110.6953	0.216	29	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	110.8534	0.397	8	110.6953	0.216	29	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6]){2|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	109.1170	0.000	1	109.1170	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){5|C<3>}	109.9450	0.000	1	109.9450	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	110.3250	0.000	1	110.9572	0.137	5	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.1350	0.147	3	110.9572	0.137	5	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	111.0560	0.000	1	110.9572	0.137	5	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	110.6790	0.389	2	110.8430	0.130	6	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	111.1880	0.000	1	110.8430	0.130	6	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	110.8373	0.402	3	110.8430	0.130	6	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){3|C<3>}	111.9470	0.240	2	111.9470	0.058	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	112.6540	0.000	1	112.0130	0.355	3	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	111.6925	0.308	2	112.0130	0.355	3	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	110.3437	0.192	3	110.8474	0.133	25	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	110.8948	0.325	4	110.8474	0.133	25	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	110.9208	0.338	18	110.8474	0.133	25	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cu<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Cu<4>,2|C<3>}	106.3760	0.000	1	106.3760	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cu<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Cu<4>,2|C<3>}	109.3855	0.858	2	109.3855	0.736	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Fe)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Fe<5>,1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Fe){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Fe<5>,2|C<3>}	106.6830	0.000	1	106.6830	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.1877	0.136	3	110.1260	0.211	9	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	110.3715	0.384	4	110.1260	0.211	9	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	109.9120	0.000	1	110.1260	0.211	9	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	109.1730	0.000	1	110.1260	0.211	9	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<3>,1|N<2>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	110.9707	0.174	3	110.2804	0.541	27	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	110.3685	1.014	6	110.2804	0.541	27	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|P<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	110.5440	0.000	1	110.2804	0.541	27	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	110.1050	0.675	16	110.2804	0.541	27	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	110.2240	0.000	1	110.2804	0.541	27	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	110.6870	0.000	1	110.1868	0.502	30	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	110.4060	0.287	2	110.1868	0.502	30	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	110.1976	0.371	10	110.1868	0.502	30	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	110.6561	0.422	8	110.1868	0.502	30	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	109.6533	0.956	9	110.1868	0.502	30	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Ir<6>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|Ir<6>,1|N<3>,3|C<3>}	110.5980	0.000	1	110.5980	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Ir<8>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|Ir<8>,4|C<3>}	110.9220	0.313	4	110.8206	0.125	5	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Ir<9>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|Ir<9>,4|C<3>}	110.4150	0.000	1	110.8206	0.125	5	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]P)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|P<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]P){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|P<3>,4|C<3>}	111.5580	0.093	2	111.5580	0.009	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]P[6])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,1|P<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]P[6]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	109.8795	0.190	2	109.8795	0.036	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|S<4>,2|C<3>}	111.3710	0.000	1	111.3710	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	112.9350	0.000	1	112.8745	0.007	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	112.8140	0.000	1	112.8745	0.007	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Zn<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|Zn<4>,4|C<3>}	99.2266	0.000	1	99.2266	0.000	1	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]N[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,2|N<2>}	111.5770	0.332	2	111.5770	0.110	2	110.5113	1.040	265	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(I)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|I<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(I){5|C<3>}	109.9810	0.000	1	109.9810	0.000	1	109.9810	0.000	1	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a]){1|Re<6>,1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])(H){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	111.8300	0.000	1	111.8300	0.000	1	111.6476	0.153	7	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	111.5180	0.382	5	111.5180	0.146	5	111.6476	0.153	7	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|C<3>,1|H<1>,1|N<3>}	112.1130	0.000	1	112.1130	0.000	1	111.6476	0.153	7	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6a]C[5,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>}	109.1670	0.000	1	109.1670	0.000	1	109.1670	0.000	1	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	111.0120	0.204	2	111.0120	0.041	2	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	111.1350	0.150	3	111.1350	0.022	3	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	110.7950	0.000	1	110.7950	0.000	1	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|N<2>}	109.8897	0.874	4	109.8897	0.764	4	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	111.4530	0.000	1	111.4530	0.000	1	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	111.1683	0.432	26	111.1922	0.195	27	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	111.8120	0.000	1	111.1922	0.195	27	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,1|N<2>,3|C<3>}	111.0245	0.353	2	111.0245	0.125	2	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	110.7290	0.000	1	110.7290	0.000	1	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	110.4580	0.000	1	110.6215	0.053	2	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,2|C<3>,2|N<2>}	110.7850	0.000	1	110.6215	0.053	2	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|Ir<6>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<2>}	112.6420	0.000	1	112.6420	0.000	1	111.0475	0.391	44	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:I-1:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I){1|C<3>,1|C<4>,1|N<2>}	110.8310	0.000	1	110.8310	0.000	1	110.8310	0.000	1	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5]C[5,5,6]S[5])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](N[5]C[5,5,6]S[5])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,2|O<1>,4|C<4>}	N[5a](C[5a]C[5a]N[5])(N[5a]C[5a]H){1|H<1>,1|S<4>,2|C<4>}	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|S<4>}	111.9885	0.139	2	111.9885	0.019	2	111.9885	0.019	2	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H)	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	113.1925	0.394	2	113.1757	0.062	4	113.1873	0.055	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H)	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	113.1590	0.175	2	113.1757	0.062	4	113.1873	0.055	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	113.5790	0.000	1	113.5790	0.000	1	113.1873	0.055	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H)	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H){1|H<1>,1|N<2>,3|C<3>}	113.1240	0.000	1	113.1240	0.000	1	113.1873	0.055	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	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>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	113.0460	0.035	2	113.0460	0.001	2	113.1873	0.055	8	110.5938	1.254	380	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	118.6310	0.000	1	118.6310	0.000	1	119.4887	1.269	6	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	121.5740	0.000	1	121.5740	0.000	1	119.4887	1.269	6	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	119.1817	0.542	4	119.1817	0.294	4	119.4887	1.269	6	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	114.7215	0.384	2	114.7215	0.147	2	115.2935	0.400	6	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a]){1|C<4>,1|N<2>,1|S<2>,3|C<3>}	115.4450	0.572	3	115.4450	0.328	3	115.2935	0.400	6	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	115.9830	0.000	1	115.9830	0.000	1	115.2935	0.400	6	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]O[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]O[5a])(N[5a]C[5a]){1|H<1>,1|N<3>,5|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2){5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	108.2650	0.000	1	108.2650	0.000	1	108.2650	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]S[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]S[5a])(N[5a]C[5a]){1|H<1>,1|S<2>,5|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){2|O<2>,5|C<3>}	115.7710	0.229	2	115.7710	0.052	2	115.7710	0.052	2	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:O[5a]-2:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]2)(O[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]2)(N[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]2){1|N<2>,2|C<3>,2|N<3>}	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>}	108.6990	0.000	1	108.6990	0.000	1	108.6990	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]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]N[5a]){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	108.0830	0.607	2	108.0830	0.368	2	108.0830	0.368	2	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,3|C<3>,3|H<1>}	108.3600	0.000	1	108.3600	0.000	1	108.8594	0.087	5	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]2)(N[5a]N[5a]C){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	108.9843	0.113	4	108.9843	0.013	4	108.8594	0.087	5	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,5|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2){1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	109.0320	0.000	1	108.9705	0.008	2	108.9705	0.008	2	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,5|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2){1|N<3>,2|C<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	108.9090	0.000	1	108.9705	0.008	2	108.9705	0.008	2	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,2|O<2>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){5|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,5|C<3>}	108.6595	0.301	2	108.6595	0.090	2	108.5337	0.257	4	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,1|S<2>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,5|C<3>}	108.9640	0.000	1	108.9640	0.000	1	108.5337	0.257	4	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	107.8520	0.000	1	107.8520	0.000	1	108.5337	0.257	4	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	116.0810	0.000	1	116.0810	0.000	1	116.5303	0.160	3	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6]){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	116.7550	0.134	2	116.7550	0.018	2	116.5303	0.160	3	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	109.4700	0.385	2	108.7569	0.230	12	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	109.2260	0.000	1	108.7569	0.230	12	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	108.5463	0.306	9	108.7569	0.230	12	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|O<1>,2|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	107.7350	0.000	1	108.2084	0.160	8	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	108.1687	0.274	6	108.2084	0.160	8	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	108.9200	0.000	1	108.2084	0.160	8	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){3|H<1>,4|C<3>}	108.6350	0.619	2	108.6350	0.384	2	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]N)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]N){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	110.2010	0.000	1	110.2010	0.000	1	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]S){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	108.1550	0.000	1	108.1550	0.000	1	108.5990	0.362	24	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a](C[5a]C[6a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[6a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	114.8590	0.000	1	114.8590	0.000	1	114.8590	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:S[5a]-2:	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a])	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a]){3|C<3>}	114.8960	0.000	1	114.8960	0.000	1	114.8960	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:O[5a]-2:	C[5a](C[5a]O[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5]C[5,6a]C[5])(O[5a]C[5a])	C[5a](C[5a]O[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C){1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5]C[5,6a]C[5])(O[5a]C[5a]){2|C<4>,2|H<1>,4|C<3>}	108.0030	0.000	1	108.0030	0.000	1	108.0030	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,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>}	114.9120	0.000	1	113.8675	0.529	4	113.8675	0.529	4	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,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>}	113.3300	0.000	1	113.8675	0.529	4	113.8675	0.529	4	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,2|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,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>}	113.6140	0.283	2	113.8675	0.529	4	113.8675	0.529	4	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]B){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN){1|B<4>,2|C<3>}	109.3490	0.000	1	109.3490	0.000	1	109.3490	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,5|C<3>}	107.8540	0.000	1	107.6185	0.111	2	107.5789	0.115	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,5|C<3>}	107.3830	0.000	1	107.6185	0.111	2	107.5789	0.115	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	107.4698	0.365	4	107.4698	0.133	4	107.5789	0.115	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	107.9360	0.000	1	107.9360	0.000	1	107.5789	0.115	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|O<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC){1|C<4>,1|H<1>,3|C<3>}	107.5840	0.000	1	107.5840	0.000	1	108.3936	0.926	5	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|O<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH){1|C<4>,1|H<1>,3|C<3>}	109.4400	0.000	1	109.4400	0.000	1	108.3936	0.926	5	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(OC)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|O<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(OC){1|H<1>,4|C<3>}	107.8105	0.641	2	107.8105	0.411	2	108.3936	0.926	5	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(OH)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|O<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(OH){1|H<1>,4|C<3>}	109.3230	0.000	1	109.3230	0.000	1	108.3936	0.926	5	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6]){3|C<3>}	110.5920	0.000	1	110.5920	0.000	1	110.8450	0.123	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	110.7910	0.004	2	110.7910	0.000	2	110.8450	0.123	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	110.6800	0.078	2	110.6800	0.006	2	110.8450	0.123	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|H<1>,2|C<3>}	110.7610	0.000	1	110.7610	0.000	1	110.8450	0.123	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S){1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|S<4>,2|C<3>}	111.6200	0.000	1	111.6200	0.000	1	110.8450	0.123	7	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:Se-2:	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(SeC[6a])	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|Se<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(SeC[6a]){1|H<1>,4|C<3>}	110.0060	0.000	1	110.0060	0.000	1	110.0060	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a]){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>}	108.3670	0.000	1	108.3670	0.000	1	108.0847	0.358	3	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>}	107.9435	0.773	2	107.9435	0.597	2	108.0847	0.358	3	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])	C[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(O[5a]C[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]N[5a])(N[5a]C[5a]){1|H<1>,5|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a]){1|N<2>,4|C<3>}	C[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	111.4630	0.000	1	111.4630	0.000	1	111.4630	0.000	1	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,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>}	124.7320	0.000	1	124.9273	1.055	24	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,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>}	125.1166	0.604	22	124.9273	1.055	24	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,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>}	120.9570	0.000	1	124.9273	1.055	24	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	125.0740	0.956	3	125.0740	0.914	3	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	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>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N){1|N<2>,1|N<3>,2|H<1>}	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>}	124.7990	0.000	1	124.7990	0.000	1	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	124.9810	0.000	1	124.9810	0.000	1	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	124.9707	0.229	3	124.9707	0.053	3	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	125.7790	0.000	1	125.7790	0.000	1	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	125.4983	0.288	3	125.4983	0.083	3	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]C[5a])	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	126.6606	0.441	5	126.6606	0.195	5	125.2133	1.015	41	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Cr<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	129.6050	0.000	1	129.6050	0.000	1	129.2705	0.224	2	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Mn<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]2)(N[5a]C[5a]){2|C<3>,2|H<1>}	128.9360	0.000	1	128.9360	0.000	1	129.2705	0.224	2	115.5513	57.114	131	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a,5a])	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(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](C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(N[5a]C[5a,5a]){1|B<4>,1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]C[5a]2){1|B<4>,1|N<3>,1|S<2>,3|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>}	110.5900	0.000	1	110.5900	0.000	1	110.5900	0.000	1	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a]){1|N<3>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<3>,4|C<3>}	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>}	111.7580	0.000	2	111.7580	0.000	2	111.7580	0.000	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|S<2>,2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){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|C<4>,1|S<2>,2|H<1>,3|C<3>}	110.6350	0.000	1	110.6350	0.000	1	109.3276	2.607	10	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|H<1>,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>}	109.6845	0.633	2	109.6845	0.401	2	109.3276	2.607	10	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,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>}	109.5682	0.559	5	109.5682	0.312	5	109.3276	2.607	10	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	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]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a]){1|O<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|H<1>,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>}	110.3950	0.000	1	110.3950	0.000	1	109.3276	2.607	10	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]){1|N<3>,3|H<1>,3|N<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<3>,1|H<1>,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>}	105.0360	0.000	1	105.0360	0.000	1	109.3276	2.607	10	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Os)(COO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(N[5a]C[5a]){1|Os<6>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|Os<6>,1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Os)(COO){1|H<1>,1|N<2>,1|N<3>}	109.2120	0.000	2	109.2120	0.000	2	109.2120	0.000	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Mn)(C[5]N[5]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]2)(N[5a]C[5a]){2|Mn<6>,1|H<1>,2|N<2>,2|N<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|Mn<6>,1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Mn)(C[5]N[5]2){1|Mn<6>,1|H<1>,1|N<3>,3|N<2>}	105.8810	0.000	1	105.8810	0.000	1	105.8810	0.000	1	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,5|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){6|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>}	108.8085	0.269	2	108.8085	0.073	2	109.2667	0.666	3	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|Ir<6>,1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]2){1|Ir<6>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]2){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	110.1830	0.000	1	110.1830	0.000	1	109.2667	0.666	3	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<3>}	107.9740	0.000	1	107.9740	0.000	1	109.3457	1.473	3	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH){1|C<4>,1|O<2>,2|H<1>,2|N<2>}	110.2800	0.000	1	110.2800	0.000	1	109.3457	1.473	3	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH){1|H<1>,2|N<2>}	109.7830	0.000	1	109.7830	0.000	1	109.3457	1.473	3	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])2(NOO){1|H<1>,2|N<2>,2|N<3>}	109.4420	0.000	1	109.4420	0.000	1	109.8472	0.269	6	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|H<1>,1|N<2>,1|O<2>}	109.5957	0.189	3	109.5957	0.036	3	109.8472	0.269	6	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]2)(N[5a]C[5a]N){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|N<2>,1|N<3>,1|O<2>}	110.4270	0.498	2	110.4270	0.248	2	109.8472	0.269	6	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a])	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a]){1|N<2>,2|C<3>,2|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){2|C<3>,2|N<2>,2|N<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO){2|C<3>,2|N<2>}	111.4370	0.110	2	111.4370	0.012	2	111.4370	0.012	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO)	C[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|N<2>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO){1|N<2>,2|C<3>}	111.0075	0.114	2	111.0075	0.013	2	111.3811	0.282	7	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|O<2>,2|C<3>}	111.1373	0.143	3	111.1373	0.020	3	111.3811	0.282	7	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){2|O<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O){1|O<2>,2|C<3>}	111.9120	0.000	1	111.9120	0.000	1	111.3811	0.282	7	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|O<2>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|S<2>,2|C<3>}	112.3290	0.000	1	112.3290	0.000	1	111.3811	0.282	7	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C[6])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]C[5a]){1|N<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6]){1|H<1>,1|N<2>,1|N<3>,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>}	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,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>}	109.6920	0.249	2	109.6920	0.062	2	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,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>}	109.6045	0.368	2	109.6045	0.136	2	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	109.2850	0.000	1	109.8998	0.868	32	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	109.9197	0.940	31	109.8998	0.868	32	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,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>}	109.5817	0.792	48	109.5817	0.627	48	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,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>}	110.0915	0.034	4	110.0915	0.001	4	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,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>}	109.4314	0.792	5	109.8051	0.548	9	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){4|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>}	110.2722	0.321	4	109.8051	0.548	9	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(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[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){4|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,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>}	109.9086	0.593	5	109.9086	0.351	5	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|H<1>,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>}	110.4580	0.000	1	110.4580	0.000	1	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S){1|C<4>,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>}	109.9880	0.000	1	110.0380	0.005	2	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|S<3>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S){1|C<4>,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>}	110.0880	0.000	1	110.0380	0.005	2	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|S<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S){1|H<1>,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>}	109.9935	0.317	2	109.9935	0.101	2	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,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>}	110.1440	0.373	2	110.1440	0.139	2	109.7640	0.615	109	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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[6a])(CHO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){6|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO){5|C<3>}	110.1160	0.066	2	110.1160	0.004	2	109.6381	0.628	8	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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[6a])(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){6|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO){5|C<3>}	110.1525	0.013	2	110.1525	0.000	2	109.6381	0.628	8	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO){1|C<4>,2|C<3>}	108.4040	0.475	2	108.4040	0.226	2	109.6381	0.628	8	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O){1|N<3>,2|C<3>}	109.8800	0.122	2	109.8800	0.015	2	109.6381	0.628	8	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a](C[5a]N[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(C[6]C[6]2)	C[5a](C[5a]N[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,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>}	109.1960	0.232	2	109.1960	0.054	2	109.1960	0.054	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,5|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>}	111.2290	0.000	1	110.2297	0.184	20	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,5|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>}	110.2070	0.000	1	110.2297	0.184	20	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,5|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>}	109.9610	0.000	1	110.2297	0.184	20	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,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>}	110.1881	0.387	17	110.2297	0.184	20	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,6|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){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>}	109.6981	0.599	30	109.6981	0.358	30	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|B<3>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B){4|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>}	110.0745	0.018	2	110.0745	0.000	2	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){4|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>}	111.0160	0.000	1	110.7025	0.197	2	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){4|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>}	110.3890	0.000	1	110.7025	0.197	2	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|Fe<5>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|Fe<5>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]Fe)(C[6a]C[6a]2){3|H<1>,4|C<3>}	109.3500	0.000	1	109.3500	0.000	1	109.9353	0.353	55	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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)(NHS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	109.0180	0.000	1	109.3400	0.207	2	109.3400	0.207	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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)(NHS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<3>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	109.6620	0.000	1	109.3400	0.207	2	109.3400	0.207	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	110.6645	0.296	2	110.6645	0.088	2	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	110.7900	0.000	1	111.4795	0.951	2	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	112.1690	0.000	1	111.4795	0.951	2	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	110.2120	0.000	1	110.2120	0.000	1	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO){3|C<3>}	111.4430	0.000	1	111.4430	0.000	1	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	110.5857	0.345	3	110.5857	0.119	3	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	110.5570	0.000	1	110.5570	0.000	1	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){3|C<3>}	111.2973	0.263	6	111.2973	0.069	6	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	110.6910	0.000	1	110.6910	0.000	1	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){3|C<3>}	111.3170	0.000	2	111.3170	0.000	2	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	109.7937	0.488	3	110.4062	0.353	13	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,2|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	110.5880	0.764	3	110.4062	0.353	13	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	110.5907	0.432	7	110.4062	0.353	13	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|O<2>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O){3|C<3>}	111.7930	0.000	1	111.7930	0.000	1	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|O<2>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){3|C<3>}	111.7854	0.680	5	111.7854	0.462	5	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])2(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){6|C<3>}	C[5a](C[5a]C[6a]N[5a])2(COO){5|C<3>}	110.6390	0.000	1	110.6390	0.000	1	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	110.5555	0.752	2	110.5555	0.565	2	110.9053	0.494	41	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<2>,5|C<3>}	110.6830	0.000	1	110.6830	0.000	1	110.0315	0.849	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|S<2>,2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	109.3800	0.000	1	109.3800	0.000	1	110.0315	0.849	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	111.2610	0.000	1	111.2610	0.000	1	111.8403	0.574	12	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|N<3>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,5|C<3>}	112.7687	0.200	4	112.7687	0.040	4	111.8403	0.574	12	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,6|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){6|C<3>}	C[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){2|H<1>,7|C<3>}	111.3104	0.399	5	111.3104	0.159	5	111.8403	0.574	12	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){4|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	111.9510	0.000	1	111.9510	0.000	1	111.8403	0.574	12	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){1|N<2>,2|H<1>,6|C<3>}	111.2450	0.000	1	111.2450	0.000	1	111.8403	0.574	12	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|N<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(NOO){1|C<4>,4|C<3>}	109.1140	0.000	1	109.1140	0.000	1	109.4915	0.285	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|N<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(NOO){1|H<1>,4|C<3>}	109.8690	0.000	1	109.8690	0.000	1	109.4915	0.285	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|O<2>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,5|C<3>}	112.2180	0.000	1	112.2180	0.000	1	111.5650	0.853	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H){6|C<3>}	110.9120	0.000	1	110.9120	0.000	1	111.5650	0.853	2	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:C[5a]-3:	C[5a](C[5a]C[5,5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5,5a])	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5a](C[5,5a]N[5,5a]C[5])(C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[5,5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5,5a]){1|H<1>,2|C<4>,4|C<3>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5,5a]N[5,5a]C[5])(C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,2|C<4>,3|H<1>,4|C<3>}	111.8707	0.296	19	111.8707	0.088	19	111.8707	0.088	19	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N)(N[5a]C[5a,6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	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>}	111.0770	0.000	1	111.0770	0.000	1	111.0770	0.000	1	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N[5a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C[6])(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]C[5a]Ir)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C[6])(N[5a]C[5a]){1|Ir<6>,1|H<1>,1|N<3>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|Ir<6>,1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]C[5a]Ir){1|H<1>,1|N<2>,4|C<3>}	108.4630	0.000	1	108.4630	0.000	1	108.4630	0.000	1	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]2)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>,6|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6]){2|C<4>,4|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>}	110.4020	0.000	1	110.4020	0.000	1	110.4020	0.000	1	110.2066	1.181	295	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	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>}	112.2680	0.000	1	112.2680	0.000	1	112.2680	0.000	1	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(CH3)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|N<2>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(CH3){1|H<1>,1|N<2>,1|O<2>}	111.0860	0.000	1	111.0860	0.000	1	111.0860	0.000	1	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](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)(CH3)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){2|C<4>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(CH3){3|C<3>}	110.4130	0.000	1	110.4130	0.000	1	109.8048	0.275	6	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH){3|C<3>}	109.1050	0.000	1	109.1050	0.000	1	109.8048	0.275	6	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH){1|C<4>,2|C<3>}	110.0323	0.071	3	110.0323	0.005	3	109.8048	0.275	6	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	109.2140	0.000	1	109.2140	0.000	1	109.8048	0.275	6	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH){1|C<4>,2|C<3>}	112.1870	0.677	2	112.1870	0.459	2	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|C<4>,2|C<3>}	110.1740	2.243	3	110.1740	5.031	3	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CH3)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CH3){3|C<3>}	110.6170	0.000	1	110.6170	0.000	1	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN){3|C<3>}	111.1630	0.000	1	111.1630	0.000	1	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP){3|C<3>}	111.3020	0.000	1	111.3020	0.000	1	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]2H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]2H){1|H<1>,2|C<3>}	110.8000	0.000	1	110.8000	0.000	1	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	110.5300	0.000	1	110.5300	0.000	1	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC3)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC3){1|H<1>,2|C<3>}	110.7440	0.386	4	110.7440	0.149	4	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(CC[6a]HH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(CC[6a]HH){1|H<1>,4|C<3>}	109.5900	0.898	2	109.5900	0.806	2	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]N)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]N){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|N<3>,2|C<3>}	111.6610	0.000	1	111.6610	0.000	1	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]HH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|S<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]HH){1|S<4>,2|C<3>}	111.7000	0.000	1	111.7000	0.000	1	110.8236	1.281	18	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[3]-4:	C[5a](C[5a]C[5a]C[3])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)	C[5a](C[5a]C[6a]N[5a])2(C[3]C[3]2H)	C[5a](C[5a]C[5a]C[3])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<4>,2|C<4>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(C[3]C[3]2H){1|S<4>,2|H<1>,6|C<3>}	111.1400	0.000	1	111.1400	0.000	1	111.1400	0.000	1	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H)	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){4|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H){7|C<3>}	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|S<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){1|C<4>,4|C<3>}	109.9960	0.000	1	109.9960	0.000	1	110.1642	0.069	4	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|S<4>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){5|C<3>}	110.0800	0.000	1	110.0800	0.000	1	110.1642	0.069	4	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	110.2905	0.375	2	110.2905	0.141	2	110.1642	0.069	4	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:3:4:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])2(CH3)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])2(CH3){1|H<1>,2|C<3>,2|N<2>}	111.5320	0.000	1	111.5320	0.000	1	111.5320	0.000	1	110.6605	1.050	33	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:4:3:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[5])(N[5a]N[5a]){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){2|H<1>,2|N<2>,4|C<3>}	111.4537	0.245	3	111.4537	0.060	3	111.4537	0.060	3	111.4339	0.047	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:4:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C-4:C[5a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(CC[6a]C[5]H)(C[5a]N[5a]C)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|C<4>}	C[5a](C[5a]C[6a]N[5a])(CC[6a]C[5]H)(C[5a]N[5a]C){1|H<1>,2|C<3>}	111.5080	0.000	1	111.5080	0.000	1	111.5080	0.000	1	111.4339	0.047	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:4:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	111.7370	0.000	1	111.4005	0.066	4	111.4005	0.066	4	111.4339	0.047	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:4:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	111.3690	0.000	1	111.4005	0.066	4	111.4005	0.066	4	111.4339	0.047	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	3:4:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|N<2>,2|H<1>,5|C<3>}	111.2480	0.192	2	111.4005	0.066	4	111.4005	0.066	4	111.4339	0.047	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	4:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){2|C<4>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	111.4897	0.100	3	111.4897	0.010	3	111.3565	0.296	8	111.3565	0.296	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	4:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,3|C<4>,4|C<3>}	111.4530	0.812	2	111.4530	0.659	2	111.3565	0.296	8	111.3565	0.296	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	4:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	111.2560	0.000	1	111.1590	0.602	3	111.3565	0.296	8	111.3565	0.296	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:3:2:	3:3:	4:3:3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,3|C<4>,4|C<3>}	111.1105	1.091	2	111.1590	0.602	3	111.3565	0.296	8	111.3565	0.296	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:2:2:	C[5a]-3:C[3]-4:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:N-2:	C[5a](C[5a]N[5a]N)(C[3]C[3]2H)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[3])(O[5a]N[5a])	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(C[3]C[3]2H)(N[5a]O[5a]){4|H<1>}	N[5a](C[5a]C[5a]C[3])(O[5a]N[5a]){1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN){1|H<1>,2|C<4>}	107.1950	0.000	1	107.1950	0.000	1	107.1950	0.000	1	107.1950	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:3:1:	C[5a]-3:C[3]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[3]C[3]2H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[3])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](C[5a]N[5a]H)(C[3]C[3]2H)(N[5a]N[5a]){1|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[3])(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	108.2600	0.000	1	108.2600	0.000	1	108.2600	0.000	1	107.8811	0.176	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:3:1:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[5]C[5]2C)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5]C[5]2C)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<1>,2|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<4>,2|C<3>}	108.5870	0.000	1	108.5870	0.000	1	108.5870	0.000	1	107.8811	0.176	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:3:1:	C[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a]){3|C<4>,4|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){1|O<2>,2|C<4>}	107.6012	0.282	4	107.6012	0.080	4	107.6012	0.080	4	107.8811	0.176	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:3:1:	C[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a]){1|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>}	107.8985	0.197	2	107.8985	0.039	2	107.8985	0.039	2	107.8811	0.176	8	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:3:2:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[5])(S[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(C[6a]C[6a]2)(N[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a]){6|C<3>}	N[5a](C[5a]C[5a]C[5])(S[5a]N[5a]){2|C<3>,2|O<2>}	C[5a](C[5a]N[5a]C[5])(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,2|O<2>,3|C<3>}	113.7540	0.049	2	113.7540	0.002	2	113.7540	0.002	2	113.7540	0.002	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:3:4:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P[6]-4:	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2C)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|C<2>,2|H<1>,2|N<2>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|P<4>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2C){1|Fe<10>,2|C<4>,2|P<4>}	107.5600	0.000	1	107.5600	0.000	1	107.7240	0.054	2	107.7240	0.054	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:3:4:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:P[6]-4:	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2F)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|F<1>,2|H<1>,2|N<2>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|P<4>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2F){1|Fe<10>,2|C<4>,2|P<4>}	107.8880	0.000	1	107.8880	0.000	1	107.7240	0.054	2	107.7240	0.054	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	3:4:3:	C[5a]-3:P[6]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a](C[5a]N[5a]C[5])(P[6]N[6]2F)(N[5a]N[5a])	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C[5])(P[6]N[6]2F)(N[5a]N[5a]){1|Fe<10>,2|P<4>,3|C<4>}	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a]){1|F<1>,2|C<4>,2|N<2>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C){1|F<1>,2|C<4>,2|H<1>,2|N<2>}	109.7450	0.000	1	109.7450	0.000	1	109.7450	0.000	1	109.7450	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	4:3:3:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	P[6]-4:C[5a]-3:N[5a]-3:	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|C<3>,2|H<1>,2|N<2>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|P<4>,3|C<4>}	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C){1|Fe<10>,1|C<3>,1|N<2>,2|C<4>,2|P<4>}	107.9410	0.000	1	108.2903	0.510	3	108.2903	0.510	3	108.2903	0.510	3	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:2:	4:3:3:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:N[5a]-2:	P[6]-4:C[5a]-3:N[5a]-3:	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|C<3>,2|H<1>,2|N<2>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|P<4>,3|C<4>}	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C){1|Fe<10>,1|C<3>,1|N<3>,2|C<4>,2|P<4>}	108.4650	0.915	2	108.2903	0.510	3	108.2903	0.510	3	108.2903	0.510	3	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:3:	3:2:1:	C[5a]-3:C[4]-4:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](C[5a]S[5a]H)(C[4]C[4]2H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N)	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[4]C[4]2H)(N[5a]C[5a]){1|C<4>,1|N<3>,4|H<1>}	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<4>}	114.9770	0.276	5	114.9770	0.076	5	114.9770	0.076	5	112.9616	11.899	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:3:	3:2:1:	C[5a]-3:C[5]-4:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5a]N[5a]H)(C[5]N[5]2H)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5]N[5]2H)(N[5a]N[5a]){1|C<3>,4|C<4>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5]){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	107.8700	0.000	1	107.8700	0.000	1	107.8700	0.000	1	112.9616	11.899	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:3:	3:2:1:	C[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:Cl-1:	C[5a](C[5a]O[5a]Cl)(C[6]S[6]2H)(N[5a]C[5a])	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C[6])	C[5a](C[5a]N[5a]C[6])(O[5a]C[5a])(Cl)	C[5a](C[5a]O[5a]Cl)(C[6]S[6]2H)(N[5a]C[5a]){1|C<3>,2|C<4>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C[6]){1|Cl<1>,1|H<1>,2|C<3>,2|S<2>}	C[5a](C[5a]N[5a]C[6])(O[5a]C[5a])(Cl){1|C<3>,1|H<1>,2|S<2>}	107.9760	0.000	1	107.9760	0.000	1	107.9760	0.000	1	112.9616	11.899	7	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:3:	3:3:2:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[5]C[5]2Fe)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5]C[5]2Fe)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	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>}	113.4983	0.818	3	113.6095	0.496	4	113.6095	0.496	4	113.6095	0.496	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	3:4:2:	3:3:	3:3:2:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a](C[5a]N[5a]S[5a])(C[5]C[5]2Fe)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5]C[5]2Fe)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	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>}	113.9430	0.000	1	113.6095	0.496	4	113.6095	0.496	4	113.6095	0.496	4	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](CC[6a]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](CC[6a]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.6410	0.000	1	108.6410	0.000	1	108.3510	0.094	3	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](CC[6a]N[5a]H)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](CC[6a]N[5a]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	108.2060	0.250	2	108.2060	0.063	2	108.3510	0.094	3	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	107.9727	0.347	11	107.9727	0.121	11	108.0554	0.136	14	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C[6])(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C[6])(H){1|Fe<10>,1|C<3>,1|H<1>,3|C<4>}	108.2590	0.396	2	108.2590	0.157	2	108.0554	0.136	14	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	108.5570	0.000	1	108.5570	0.000	1	108.0554	0.136	14	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H){1|Fe<10>,1|C<3>,1|N<2>,2|C<4>}	108.2470	0.000	1	107.9872	0.114	6	107.9872	0.114	6	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H){1|Fe<10>,2|C<3>,2|C<4>}	107.9352	0.350	5	107.9872	0.114	6	107.9872	0.114	6	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6]C[6,6a]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[6]C[6,6a]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a]){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|O<2>}	108.0160	0.000	1	108.0160	0.000	1	108.0160	0.000	1	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](C[6]C[6]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|H<1>,1|O<2>,3|C<3>}	108.3280	0.000	1	108.3280	0.000	1	108.3280	0.000	1	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	P[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]P[5])(N[5a]N[5a]C[6])(H)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]P[5])(N[5a]N[5a]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	108.4040	0.916	2	108.4040	0.840	2	108.4040	0.840	2	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:1:	P[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P[5])(H)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){5|C<3>}	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a]){1|H<1>,1|O<1>,3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P[5])(H){1|O<1>,4|C<3>}	108.2625	0.241	2	108.2625	0.058	2	108.2625	0.058	2	108.1182	0.143	29	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:3:	C[5,6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5,6]C[5,6a]O[5,6]O[6])(C[5a]C[5a]C)(N[5a]O[5a])	N[5a](C[5a]C[5,6]C[5a])(O[5a]C[5a])	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5,6]C[5,6a]O[5,6]O[6])(C[5a]C[5a]C)(N[5a]O[5a]){2|C<4>,3|C<3>}	N[5a](C[5a]C[5,6]C[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO){1|C<3>,2|O<2>}	111.6670	0.000	1	111.6670	0.000	1	111.6670	0.000	1	111.6290	0.024	3	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:3:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[6]C[6,6a]2Cl)(C[5a]C[5a]C)(N[5a]O[5a])	N[5a](C[5a]C[5a]C[6])(O[5a]C[5a])	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO)	C[5a](C[6]C[6,6a]2Cl)(C[5a]C[5a]C)(N[5a]O[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[5a]C[6])(O[5a]C[5a]){1|Cl<1>,1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO){1|Cl<1>,2|C<3>}	111.6100	0.216	2	111.6100	0.047	2	111.6100	0.047	2	111.6290	0.024	3	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:4:	C-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	C[5a](CC[6a]2N[6])(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C[5a](CC[6a]2N[6])(C[5a]N[5a]C)(N[5a]N[5a]){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	108.1080	0.000	1	108.1080	0.000	1	108.1080	0.000	1	109.9125	6.512	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:3:4:	C-4:C[5a]-3:N[5a]-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]O[5a])	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]O[5a]){1|H<1>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	111.7170	0.000	1	111.7170	0.000	1	111.7170	0.000	1	109.9125	6.512	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:4:3:	P[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a])	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C)	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|C<3>,1|N<2>,2|P<4>,3|C<4>}	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a]){1|C<3>,2|C<4>,2|N<2>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	108.8930	0.000	1	109.1660	0.149	2	109.1660	0.149	2	109.1660	0.149	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:2:	3:4:3:	P[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a])	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C)	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|C<3>,1|N<3>,2|P<4>,3|C<4>}	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a]){1|C<3>,2|C<4>,2|N<2>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	109.4390	0.000	1	109.1660	0.149	2	109.1660	0.149	2	109.1660	0.149	2	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:2:1:	B[5,5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[5a]H)(N[5a]C[5a])	N[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]N)	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,3|C<4>}	N[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]N){1|H<1>,1|N<4>,2|O<2>}	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H){1|N<3>,1|N<4>,2|O<2>}	114.2515	0.021	2	114.2515	0.000	2	114.2515	0.000	2	111.0498	8.821	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:2:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|H<1>,1|O<2>,2|C<4>}	108.3010	0.000	1	108.3010	0.000	1	108.3010	0.000	1	111.0498	8.821	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:2:1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:H-1:	C[5a](C[6]C[6]O[6]H)(C[5a]O[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6])(C[5a]O[5a]C)	C[5a](C[5a]N[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6]H)(C[5a]O[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6])(C[5a]O[5a]C){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(O[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	109.7450	0.000	1	109.7450	0.000	1	109.7450	0.000	1	111.0498	8.821	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:2:1:	C[6]-4:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	108.7000	0.000	1	108.7000	0.000	1	108.7000	0.000	1	111.0498	8.821	5	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:2:3:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[5a]O)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)(N[5a]N[5a]){2|C<4>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[5a]O){1|Fe<10>,1|H<1>,2|C<4>}	107.2250	0.000	1	107.2250	0.000	1	107.2250	0.000	1	107.2250	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	B[5,5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]B[5,5]C[5a])(N[5a]C[5a]C[6a])	C[5a](C[5a]B[5,5]N[5a])(C[5a]N[5a]C)(H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(N[5a]N[5a]){3|C<3>,4|C<4>}	N[5a](C[5a]B[5,5]C[5a])(N[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<4>,2|C<3>,2|O<2>}	C[5a](C[5a]B[5,5]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|N<4>,2|O<2>}	109.9480	0.000	1	109.9480	0.000	1	109.9480	0.000	1	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[3x6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[3x6]C[6,6]3)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[3x6]C[5a])(N[5a]C[5a]B)	C[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[3x6]C[6,6]3)(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,4|C<4>,6|H<1>}	N[5a](C[5a]C[3x6]C[5a])(N[5a]C[5a]B){1|H<1>,4|C<4>}	C[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]C)(H){1|B<4>,3|C<4>}	109.6033	0.511	3	109.6033	0.261	3	109.6033	0.261	3	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]C)(H)	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){2|H<1>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]C)(H){2|C<4>,2|H<1>}	109.3650	0.000	1	109.3650	0.000	1	109.8413	0.103	4	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H)	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|S<4>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H){2|C<4>,2|H<1>}	110.0610	0.000	1	110.0610	0.000	1	109.8413	0.103	4	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H)	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|S<4>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H){2|C<4>,2|H<1>}	109.9695	0.043	2	109.9695	0.002	2	109.8413	0.103	4	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]B){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	110.1930	0.114	7	110.1930	0.013	7	110.6040	0.460	28	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]B)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]B){1|Fe<10>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	110.2909	0.698	8	110.2909	0.487	8	110.6040	0.460	28	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,3|C<4>}	110.3660	0.000	1	111.2423	0.176	9	110.6040	0.460	28	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	111.3554	0.300	7	111.2423	0.176	9	110.6040	0.460	28	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,4|C<4>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,3|C<4>}	111.3270	0.000	1	111.2423	0.176	9	110.6040	0.460	28	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){3|C<4>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C){1|Fe<10>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,3|C<4>}	111.4670	0.000	1	111.4670	0.000	1	110.6040	0.460	28	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){3|C<4>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	110.1957	0.574	3	110.1957	0.329	3	110.6040	0.460	28	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[5]-4:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,2|H<1>,3|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	111.3447	0.120	3	111.3447	0.014	3	111.3447	0.014	3	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6]C[5a,6]C[5,6]H)(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](C[6]C[5a,6]C[5,6]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|N<3>,1|S<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<3>,1|C<4>,2|H<1>}	110.8150	0.000	1	110.8150	0.000	1	110.4515	0.224	4	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|N<3>,1|S<4>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	110.1760	0.000	1	110.3303	0.248	3	110.4515	0.224	4	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|N<3>,1|S<4>,2|H<1>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	110.4075	0.678	2	110.3303	0.248	3	110.4515	0.224	4	110.4855	0.497	43	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:3:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]C[6a])(N[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]P)(C[6a]C[6a]2)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,1|P<4>,5|C<3>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H){1|H<1>,1|O<2>,1|P<4>,2|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]P)(C[6a]C[6a]2){1|O<2>,3|C<3>,4|H<1>}	111.7790	0.000	1	111.7790	0.000	1	111.7790	0.000	1	111.7790	0.000	1	111.1946	9.224	7478	111.2658	7.977	12753
727	519	727	5:SP2_SP2_SP2	C[5a]	N[5a]	C[5a]	4:3:2:	3:3:	3:3:4:	C-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|C<4>}	111.2085	0.302	2	111.2085	0.091	2	111.2085	0.091	2	111.2085	0.091	2	111.1946	9.224	7478	111.2658	7.977	12753